(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H36N6O4 — CID 158977916

IUPAC(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NCCCCCO3
InChIInChI=1S/C30H36N6O4/c1-17-8-9-18(2)32-28(17)33-29(39)22-14-30(4)15-24(30)36(22)25(38)16-35-27-21(26(34-35)19(3)37)12-20-13-23(27)40-11-7-5-6-10-31-20/h8-9,12-13,22,24,31H,5-7,10-11,14-16H2,1-4H3,(H,32,33,39)/t22-,24+,30-/m0/s1
InChIKeyOEFXWKPZOQRCJH-RVVHDCIOSA-N
MW544.66 g/mol
LogP4.24
Rot. Bonds5

About (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158977916) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID158977916
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NCCCCCO3
InChIInChI=1S/C30H36N6O4/c1-17-8-9-18(2)32-28(17)33-29(39)22-14-30(4)15-24(30)36(22)25(38)16-35-27-21(26(34-35)19(3)37)12-20-13-23(27)40-11-7-5-6-10-31-20/h8-9,12-13,22,24,31H,5-7,10-11,14-16H2,1-4H3,(H,32,33,39)/t22-,24+,30-/m0/s1
InChIKeyOEFXWKPZOQRCJH-RVVHDCIOSA-N
XLogP4.24
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316913
(1R,3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643092
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146404896
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316666
(1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 153298506
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)-7-methylpyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 161188671
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318149
2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid
CID 135318194
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137462267
(1R,3S,5R)-2-[2-[3-acetyl-7-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfinimidoyl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142420777
(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 151945212
(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-2,9-dioxa-4,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,9-dioxa-2,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-3-one;(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one;(1R,3S,5R)-2-[2-[(14E)-6-acetyl-12,19-dioxa-2,7,8,22,25-pentazatetracyclo[19.2.2.13,10.05,9]hexacosa-1(24),3(26),4,6,9,14,21(25),22-octaen-8-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 158024777

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158977916) is (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)NCCCCCO3.
What is the InChIKey of (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is OEFXWKPZOQRCJH-RVVHDCIOSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-17-8-9-18(2)32-28(17)33-29(39)22-14-30(4)15-24(30)36(22)25(38)16-35-27-21(26(34-35)19(3)37)12-20-13-23(27)40-11-7-5-6-10-31-20/h8-9,12-13,22,24,31H,5-7,10-11,14-16H2,1-4H3,(H,32,33,39)/t22-,24+,30-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(13-acetyl-8-oxa-2,11,12-triazatricyclo[7.6.1.010,14]hexadeca-1(15),9(16),10(14),12-tetraen-11-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158977916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).