N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide

C27H32N4O4 — CID 159806233

IUPACN-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CCC4)CC3C(=O)NC(C#N)CC3CCCCC3=O)cc12
InChIInChI=1S/C27H32N4O4/c1-35-24-9-4-7-20-19(24)13-21(30-20)26(34)31-16-27(10-5-11-27)14-22(31)25(33)29-18(15-28)12-17-6-2-3-8-23(17)32/h4,7,9,13,17-18,22,30H,2-3,5-6,8,10-12,14,16H2,1H3,(H,29,33)
InChIKeyNKKVGHZBBMJBQH-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.72
Rot. Bonds6

About N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide

N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide (PubChem CID 159806233) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide
PubChem CID159806233
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC NameN-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CCC4)CC3C(=O)NC(C#N)CC3CCCCC3=O)cc12
InChIInChI=1S/C27H32N4O4/c1-35-24-9-4-7-20-19(24)13-21(30-20)26(34)31-16-27(10-5-11-27)14-22(31)25(33)29-18(15-28)12-17-6-2-3-8-23(17)32/h4,7,9,13,17-18,22,30H,2-3,5-6,8,10-12,14,16H2,1H3,(H,29,33)
InChIKeyNKKVGHZBBMJBQH-UHFFFAOYSA-N
XLogP3.72
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 166744848
N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 163426210
N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-3-carboxamide;N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-3-carboxamide;methyl (2S)-2-[[2-(4-methoxy-1H-indole-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
CID 163814950
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
(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
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 163748742
(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
(7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide
CID 166745023
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-difluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 171530352
(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 163632725

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide?
The IUPAC name of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide (CID 159806233) is N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide.
What is the SMILES notation for N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide?
The canonical SMILES for N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4(CCC4)CC3C(=O)NC(C#N)CC3CCCCC3=O)cc12.
What is the InChIKey of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide?
The InChIKey is NKKVGHZBBMJBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-35-24-9-4-7-20-19(24)13-21(30-20)26(34)31-16-27(10-5-11-27)14-22(31)25(33)29-18(15-28)12-17-6-2-3-8-23(17)32/h4,7,9,13,17-18,22,30H,2-3,5-6,8,10-12,14,16H2,1H3,(H,29,33).
What are the key properties of N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide?
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide is sourced from PubChem (CID 159806233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).