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

C27H34ClN5O3 — CID 167077023

IUPAC2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide
SMILESN#CC(CC1CCCNC1=O)NC(=O)C1CC2(CCCCC2)CN1C(O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C27H34ClN5O3/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/h4,6,8,13,18-19,22,26,32,36H,1-3,5,7,9-12,14,16H2,(H,30,34)(H,31,35)
InChIKeyKRUUFJYXVNQLAM-UHFFFAOYSA-N
MW512.05 g/mol
LogP3.76
Rot. Bonds6

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

2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 167077023) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is 2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide
PubChem CID167077023
Molecular FormulaC27H34ClN5O3
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC Name2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide
SMILESN#CC(CC1CCCNC1=O)NC(=O)C1CC2(CCCCC2)CN1C(O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C27H34ClN5O3/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/h4,6,8,13,18-19,22,26,32,36H,1-3,5,7,9-12,14,16H2,(H,30,34)(H,31,35)
InChIKeyKRUUFJYXVNQLAM-UHFFFAOYSA-N
XLogP3.76
TPSA121.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(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 2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of 2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide (CID 167077023) is 2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for 2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for 2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide is N#CC(CC1CCCNC1=O)NC(=O)C1CC2(CCCCC2)CN1C(O)c1cc2cccc(Cl)c2[nH]1.
What is the InChIKey of 2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is KRUUFJYXVNQLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3/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/h4,6,8,13,18-19,22,26,32,36H,1-3,5,7,9-12,14,16H2,(H,30,34)(H,31,35).
What are the key properties of 2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 512.05 g/mol, XLogP of 3.76, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 167077023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).