1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide

C21H37ClN4O — CID 175646628

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide
SMILESCC1CCC(NC(=O)C2CCN(C3CNC4CCCCC4N3)CC2)CC1Cl
InChIInChI=1S/C21H37ClN4O/c1-14-6-7-16(12-17(14)22)24-21(27)15-8-10-26(11-9-15)20-13-23-18-4-2-3-5-19(18)25-20/h14-20,23,25H,2-13H2,1H3,(H,24,27)
InChIKeyDSKPALPAFPGEBK-UHFFFAOYSA-N
MW397.01 g/mol
LogP2.44
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide (PubChem CID 175646628) has the molecular formula C21H37ClN4O and a molecular weight of 397.01 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide
PubChem CID175646628
Molecular FormulaC21H37ClN4O
Molecular Weight397.01 g/mol
Exact Mass396.27
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide
SMILESCC1CCC(NC(=O)C2CCN(C3CNC4CCCCC4N3)CC2)CC1Cl
InChIInChI=1S/C21H37ClN4O/c1-14-6-7-16(12-17(14)22)24-21(27)15-8-10-26(11-9-15)20-13-23-18-4-2-3-5-19(18)25-20/h14-20,23,25H,2-13H2,1H3,(H,24,27)
InChIKeyDSKPALPAFPGEBK-UHFFFAOYSA-N
XLogP2.44
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.01
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide (CID 175646628) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide is CC1CCC(NC(=O)C2CCN(C3CNC4CCCCC4N3)CC2)CC1Cl.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide?
The InChIKey is DSKPALPAFPGEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClN4O/c1-14-6-7-16(12-17(14)22)24-21(27)15-8-10-26(11-9-15)20-13-23-18-4-2-3-5-19(18)25-20/h14-20,23,25H,2-13H2,1H3,(H,24,27).
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide has a molecular weight of 397.01 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl)-N-(3-chloro-4-methylcyclohexyl)piperidine-4-carboxamide is sourced from PubChem (CID 175646628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).