tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C34H41N3O5S — CID 118681401

IUPACtert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)[C@@]12CCN(c3nc(-c4cccc(C)c4OCc4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)cs3)CC1C2
InChIInChI=1S/C34H41N3O5S/c1-6-40-30(38)34-13-15-36(19-26(34)17-34)31-35-28(21-43-31)27-9-7-8-22(2)29(27)41-20-23-10-11-25-18-37(14-12-24(25)16-23)32(39)42-33(3,4)5/h7-11,16,21,26H,6,12-15,17-20H2,1-5H3/t26?,34-/m1/s1
InChIKeyPVUJHDVYLBCDQX-OMFPCOHASA-N
MW603.79 g/mol
LogP6.77
Rot. Bonds7

About tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118681401) has the molecular formula C34H41N3O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118681401
Molecular FormulaC34H41N3O5S
Molecular Weight603.79 g/mol
Exact Mass603.28
IUPAC Nametert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)[C@@]12CCN(c3nc(-c4cccc(C)c4OCc4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)cs3)CC1C2
InChIInChI=1S/C34H41N3O5S/c1-6-40-30(38)34-13-15-36(19-26(34)17-34)31-35-28(21-43-31)27-9-7-8-22(2)29(27)41-20-23-10-11-25-18-37(14-12-24(25)16-23)32(39)42-33(3,4)5/h7-11,16,21,26H,6,12-15,17-20H2,1-5H3/t26?,34-/m1/s1
InChIKeyPVUJHDVYLBCDQX-OMFPCOHASA-N
XLogP6.77
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[[2-[6-[(1R,6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681358
(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146351013
tert-butyl 6-[[2-[6-[(1R,6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-pyridinyl]phenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681357
tert-butyl 6-fluoro-8-[[2-methyl-6-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 145004589
tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681463
(1R,6S)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680855
methyl (1R,5R)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681593
tert-butyl 6-[[2-[2-[(1R,5R)-1-methoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]-6-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681456
tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681513
tert-butyl (5R)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681518
(3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
CID 145004383
tert-butyl 6-[[2-[6-[(1R,5R)-1-methoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-4-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118681401) is tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)[C@@]12CCN(c3nc(-c4cccc(C)c4OCc4ccc5c(c4)CCN(C(=O)OC(C)(C)C)C5)cs3)CC1C2.
What is the InChIKey of tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PVUJHDVYLBCDQX-OMFPCOHASA-N. The full InChI is InChI=1S/C34H41N3O5S/c1-6-40-30(38)34-13-15-36(19-26(34)17-34)31-35-28(21-43-31)27-9-7-8-22(2)29(27)41-20-23-10-11-25-18-37(14-12-24(25)16-23)32(39)42-33(3,4)5/h7-11,16,21,26H,6,12-15,17-20H2,1-5H3/t26?,34-/m1/s1.
What are the key properties of tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 603.79 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118681401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).