ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

C179H205N21O20S3 — CID 158272524

IUPACethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C1[C@@H]2CC[C@H]1CN(c1nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)cs1)C2.CCOC(=O)[C@@]12CCN(c3nccc(-c4cc(C)ccc4OCc4ccc5c(c4C)CCNC5)n3)C[C@@H]1C2.CCOC(=O)[C@@]12CCN(c3nccc(-c4ccccc4OCc4ccc5c(c4)CCNC5)n3)C[C@@H]1C2.CCOC(=O)[C@@]12CCN(c3nccc(-c4ccccc4OCc4ccc5c(c4C)CCNC5)n3)C[C@@H]1C2.COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)cs2)C[C@@H]2C[C@@]21C(=O)OC.COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCNC4)cs2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C31H36N4O3.C30H34N4O3.C30H35N3O4S.C30H35N3O3S.C29H32N4O3.C29H33N3O4S/c1-4-37-29(36)31-11-14-35(18-24(31)16-31)30-33-13-10-27(34-30)26-15-20(2)5-8-28(26)38-19-23-7-6-22-17-32-12-9-25(22)21(23)3;1-3-36-28(35)30-12-15-34(18-23(30)16-30)29-32-14-11-26(33-29)25-6-4-5-7-27(25)37-19-22-9-8-21-17-31-13-10-24(21)20(22)2;1-18-5-8-26(37-15-21-7-6-20-13-31-10-9-23(20)19(21)2)24(11-18)25-17-38-29(32-25)33-14-22-12-30(22,28(34)36-4)27(33)16-35-3;1-3-35-29(34)28-23-7-8-24(28)16-33(15-23)30-32-26(18-37-30)25-12-19(2)4-9-27(25)36-17-20-5-6-22-14-31-11-10-21(22)13-20;1-2-35-27(34)29-11-14-33(18-23(29)16-29)28-31-13-10-25(32-28)24-5-3-4-6-26(24)36-19-20-7-8-22-17-30-12-9-21(22)15-20;1-18-4-7-25(36-15-19-5-6-21-13-30-9-8-20(21)11-19)23(10-18)24-17-37-28(31-24)32-14-22-12-29(22,27(33)35-3)26(32)16-34-2/h5-8,10,13,15,24,32H,4,9,11-12,14,16-19H2,1-3H3;4-9,11,14,23,31H,3,10,12-13,15-19H2,1-2H3;5-8,11,17,22,27,31H,9-10,12-16H2,1-4H3;4-6,9,12-13,18,23-24,28,31H,3,7-8,10-11,14-17H2,1-2H3;3-8,10,13,15,23,30H,2,9,11-12,14,16-19H2,1H3;4-7,10-11,17,22,26,30H,8-9,12-16H2,1-3H3/t24-,31+;23-,30+;22-,27+,30+;23-,24+,28?;23-,29+;22-,26+,29+/m000.00/s1
InChIKeyGJFDZJGVTSLCRJ-ICDWQNOSSA-N
MW3066.94 g/mol
LogP27.76
Rot. Bonds44

About ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 158272524) has the molecular formula C179H205N21O20S3 and a molecular weight of 3066.94 g/mol. Its IUPAC name is ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID158272524
Molecular FormulaC179H205N21O20S3
Molecular Weight3066.94 g/mol
Exact Mass3064.48
IUPAC Nameethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C1[C@@H]2CC[C@H]1CN(c1nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)cs1)C2.CCOC(=O)[C@@]12CCN(c3nccc(-c4cc(C)ccc4OCc4ccc5c(c4C)CCNC5)n3)C[C@@H]1C2.CCOC(=O)[C@@]12CCN(c3nccc(-c4ccccc4OCc4ccc5c(c4)CCNC5)n3)C[C@@H]1C2.CCOC(=O)[C@@]12CCN(c3nccc(-c4ccccc4OCc4ccc5c(c4C)CCNC5)n3)C[C@@H]1C2.COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)cs2)C[C@@H]2C[C@@]21C(=O)OC.COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCNC4)cs2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C31H36N4O3.C30H34N4O3.C30H35N3O4S.C30H35N3O3S.C29H32N4O3.C29H33N3O4S/c1-4-37-29(36)31-11-14-35(18-24(31)16-31)30-33-13-10-27(34-30)26-15-20(2)5-8-28(26)38-19-23-7-6-22-17-32-12-9-25(22)21(23)3;1-3-36-28(35)30-12-15-34(18-23(30)16-30)29-32-14-11-26(33-29)25-6-4-5-7-27(25)37-19-22-9-8-21-17-31-13-10-24(21)20(22)2;1-18-5-8-26(37-15-21-7-6-20-13-31-10-9-23(20)19(21)2)24(11-18)25-17-38-29(32-25)33-14-22-12-30(22,28(34)36-4)27(33)16-35-3;1-3-35-29(34)28-23-7-8-24(28)16-33(15-23)30-32-26(18-37-30)25-12-19(2)4-9-27(25)36-17-20-5-6-22-14-31-11-10-21(22)13-20;1-2-35-27(34)29-11-14-33(18-23(29)16-29)28-31-13-10-25(32-28)24-5-3-4-6-26(24)36-19-20-7-8-22-17-30-12-9-21(22)15-20;1-18-4-7-25(36-15-19-5-6-21-13-30-9-8-20(21)11-19)23(10-18)24-17-37-28(31-24)32-14-22-12-29(22,27(33)35-3)26(32)16-34-2/h5-8,10,13,15,24,32H,4,9,11-12,14,16-19H2,1-3H3;4-9,11,14,23,31H,3,10,12-13,15-19H2,1-2H3;5-8,11,17,22,27,31H,9-10,12-16H2,1-4H3;4-6,9,12-13,18,23-24,28,31H,3,7-8,10-11,14-17H2,1-2H3;3-8,10,13,15,23,30H,2,9,11-12,14,16-19H2,1H3;4-7,10-11,17,22,26,30H,8-9,12-16H2,1-3H3/t24-,31+;23-,30+;22-,27+,30+;23-,24+,28?;23-,29+;22-,26+,29+/m000.00/s1
InChIKeyGJFDZJGVTSLCRJ-ICDWQNOSSA-N
XLogP27.76
TPSA439.27 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds44
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003066.94
LogP ≤ 527.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 158272524) is ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C1[C@@H]2CC[C@H]1CN(c1nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)cs1)C2.CCOC(=O)[C@@]12CCN(c3nccc(-c4cc(C)ccc4OCc4ccc5c(c4C)CCNC5)n3)C[C@@H]1C2.CCOC(=O)[C@@]12CCN(c3nccc(-c4ccccc4OCc4ccc5c(c4)CCNC5)n3)C[C@@H]1C2.CCOC(=O)[C@@]12CCN(c3nccc(-c4ccccc4OCc4ccc5c(c4C)CCNC5)n3)C[C@@H]1C2.COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCNC4)cs2)C[C@@H]2C[C@@]21C(=O)OC.COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCNC4)cs2)C[C@@H]2C[C@@]21C(=O)OC.
What is the InChIKey of ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is GJFDZJGVTSLCRJ-ICDWQNOSSA-N. The full InChI is InChI=1S/C31H36N4O3.C30H34N4O3.C30H35N3O4S.C30H35N3O3S.C29H32N4O3.C29H33N3O4S/c1-4-37-29(36)31-11-14-35(18-24(31)16-31)30-33-13-10-27(34-30)26-15-20(2)5-8-28(26)38-19-23-7-6-22-17-32-12-9-25(22)21(23)3;1-3-36-28(35)30-12-15-34(18-23(30)16-30)29-32-14-11-26(33-29)25-6-4-5-7-27(25)37-19-22-9-8-21-17-31-13-10-24(21)20(22)2;1-18-5-8-26(37-15-21-7-6-20-13-31-10-9-23(20)19(21)2)24(11-18)25-17-38-29(32-25)33-14-22-12-30(22,28(34)36-4)27(33)16-35-3;1-3-35-29(34)28-23-7-8-24(28)16-33(15-23)30-32-26(18-37-30)25-12-19(2)4-9-27(25)36-17-20-5-6-22-14-31-11-10-21(22)13-20;1-2-35-27(34)29-11-14-33(18-23(29)16-29)28-31-13-10-25(32-28)24-5-3-4-6-26(24)36-19-20-7-8-22-17-30-12-9-21(22)15-20;1-18-4-7-25(36-15-19-5-6-21-13-30-9-8-20(21)11-19)23(10-18)24-17-37-28(31-24)32-14-22-12-29(22,27(33)35-3)26(32)16-34-2/h5-8,10,13,15,24,32H,4,9,11-12,14,16-19H2,1-3H3;4-9,11,14,23,31H,3,10,12-13,15-19H2,1-2H3;5-8,11,17,22,27,31H,9-10,12-16H2,1-4H3;4-6,9,12-13,18,23-24,28,31H,3,7-8,10-11,14-17H2,1-2H3;3-8,10,13,15,23,30H,2,9,11-12,14,16-19H2,1H3;4-7,10-11,17,22,26,30H,8-9,12-16H2,1-3H3/t24-,31+;23-,30+;22-,27+,30+;23-,24+,28?;23-,29+;22-,26+,29+/m000.00/s1.
What are the key properties of ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 3066.94 g/mol, XLogP of 27.76, 44 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1R,6S)-3-[4-[2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;ethyl (1S,5R)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate;ethyl (1R,6S)-3-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate;methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 158272524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).