(7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide

C25H28ClN5O3 — CID 166611575

IUPAC(7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide
SMILESN#C[C@H](CC1CCCNC1=O)NC(=O)[C@@H]1CC2(CCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C25H28ClN5O3/c26-18-6-1-4-15-11-19(30-21(15)18)24(34)31-14-25(7-3-8-25)12-20(31)23(33)29-17(13-27)10-16-5-2-9-28-22(16)32/h1,4,6,11,16-17,20,30H,2-3,5,7-10,12,14H2,(H,28,32)(H,29,33)/t16?,17-,20-/m0/s1
InChIKeyLGADXPWLSPZMDQ-IZVBFETMSA-N
MW481.98 g/mol
LogP3.13
Rot. Bonds5

About (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide

(7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide (PubChem CID 166611575) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide.

Molecular Properties

Compound Name(7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide
PubChem CID166611575
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name(7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide
SMILESN#C[C@H](CC1CCCNC1=O)NC(=O)[C@@H]1CC2(CCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C25H28ClN5O3/c26-18-6-1-4-15-11-19(30-21(15)18)24(34)31-14-25(7-3-8-25)12-20(31)23(33)29-17(13-27)10-16-5-2-9-28-22(16)32/h1,4,6,11,16-17,20,30H,2-3,5,7-10,12,14H2,(H,28,32)(H,29,33)/t16?,17-,20-/m0/s1
InChIKeyLGADXPWLSPZMDQ-IZVBFETMSA-N
XLogP3.13
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide?
The IUPAC name of (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide (CID 166611575) is (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide.
What is the SMILES notation for (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide?
The canonical SMILES for (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide is N#C[C@H](CC1CCCNC1=O)NC(=O)[C@@H]1CC2(CCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.
What is the InChIKey of (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide?
The InChIKey is LGADXPWLSPZMDQ-IZVBFETMSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c26-18-6-1-4-15-11-19(30-21(15)18)24(34)31-14-25(7-3-8-25)12-20(31)23(33)29-17(13-27)10-16-5-2-9-28-22(16)32/h1,4,6,11,16-17,20,30H,2-3,5,7-10,12,14H2,(H,28,32)(H,29,33)/t16?,17-,20-/m0/s1.
What are the key properties of (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide?
(7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide has a molecular weight of 481.98 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6-azaspiro[3.4]octane-7-carboxamide is sourced from PubChem (CID 166611575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).