(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide

C27H32ClN5O3 — CID 163941910

IUPAC(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
SMILESN#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C27H32ClN5O3/c28-20-8-4-6-17-13-21(32-23(17)20)26(36)33-16-27(9-2-1-3-10-27)14-22(33)25(35)31-19(15-29)12-18-7-5-11-30-24(18)34/h4,6,8,13,18-19,22,32H,1-3,5,7,9-12,14,16H2,(H,30,34)(H,31,35)/t18-,19-,22-/m0/s1
InChIKeyRRSKMJKOZWECDA-IPJJNNNSSA-N
MW510.04 g/mol
LogP3.91
Rot. Bonds5

About (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide

(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 163941910) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
PubChem CID163941910
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC Name(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
SMILESN#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C27H32ClN5O3/c28-20-8-4-6-17-13-21(32-23(17)20)26(36)33-16-27(9-2-1-3-10-27)14-22(33)25(35)31-19(15-29)12-18-7-5-11-30-24(18)34/h4,6,8,13,18-19,22,32H,1-3,5,7,9-12,14,16H2,(H,30,34)(H,31,35)/t18-,19-,22-/m0/s1
InChIKeyRRSKMJKOZWECDA-IPJJNNNSSA-N
XLogP3.91
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide (CID 163941910) is (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide is N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.
What is the InChIKey of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is RRSKMJKOZWECDA-IPJJNNNSSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c28-20-8-4-6-17-13-21(32-23(17)20)26(36)33-16-27(9-2-1-3-10-27)14-22(33)25(35)31-19(15-29)12-18-7-5-11-30-24(18)34/h4,6,8,13,18-19,22,32H,1-3,5,7,9-12,14,16H2,(H,30,34)(H,31,35)/t18-,19-,22-/m0/s1.
What are the key properties of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 510.04 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 163941910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).