(1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H28N4O4 — CID 163538061

IUPAC(1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4C[C@@H]4[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12
InChIInChI=1S/C25H28N4O4/c1-33-22-8-4-6-19-18(22)11-20(28-19)25(32)29-13-15-10-17(15)23(29)24(31)27-16(12-26)9-14-5-2-3-7-21(14)30/h4,6,8,11,14-17,23,28H,2-3,5,7,9-10,13H2,1H3,(H,27,31)/t14-,15-,16-,17-,23-/m0/s1
InChIKeyDYROWMIXDARCDN-QLRNRTMNSA-N
MW448.52 g/mol
LogP2.79
Rot. Bonds6

About (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 163538061) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID163538061
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4C[C@@H]4[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12
InChIInChI=1S/C25H28N4O4/c1-33-22-8-4-6-19-18(22)11-20(28-19)25(32)29-13-15-10-17(15)23(29)24(31)27-16(12-26)9-14-5-2-3-7-21(14)30/h4,6,8,11,14-17,23,28H,2-3,5,7,9-10,13H2,1H3,(H,27,31)/t14-,15-,16-,17-,23-/m0/s1
InChIKeyDYROWMIXDARCDN-QLRNRTMNSA-N
XLogP2.79
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-aza-5-silaspiro[4.4]nonane-3-carboxamide
CID 163967982
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide
CID 159806233
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 159426689
(2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 163861462
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 160644653
(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-cyclopentyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 166892895
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]hexan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163987718
(1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 163596197
N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide
CID 162478714
(2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide
CID 167588265
2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 163889941
2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide
CID 163574520

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 163538061) is (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@@H]4C[C@@H]4[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12.
What is the InChIKey of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is DYROWMIXDARCDN-QLRNRTMNSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-33-22-8-4-6-19-18(22)11-20(28-19)25(32)29-13-15-10-17(15)23(29)24(31)27-16(12-26)9-14-5-2-3-7-21(14)30/h4,6,8,11,14-17,23,28H,2-3,5,7,9-10,13H2,1H3,(H,27,31)/t14-,15-,16-,17-,23-/m0/s1.
What are the key properties of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 163538061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).