1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide

C28H31N5O3 — CID 53238235

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@@H]3CCCC[C@H]3O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C28H31N5O3/c29-19-28(25-10-3-5-13-30-25)11-15-32(16-12-28)18-20-17-21(27(36)33-14-6-4-8-23(20)33)26(35)31-22-7-1-2-9-24(22)34/h3-6,8,10,13-14,17,22,24,34H,1-2,7,9,11-12,15-16,18H2,(H,31,35)/t22-,24-/m1/s1
InChIKeyVPXSNNQNVYWAFZ-ISKFKSNPSA-N
MW485.59 g/mol
LogP2.79
Rot. Bonds5

About 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 53238235) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
PubChem CID53238235
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@@H]3CCCC[C@H]3O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C28H31N5O3/c29-19-28(25-10-3-5-13-30-25)11-15-32(16-12-28)18-20-17-21(27(36)33-14-6-4-8-23(20)33)26(35)31-22-7-1-2-9-24(22)34/h3-6,8,10,13-14,17,22,24,34H,1-2,7,9,11-12,15-16,18H2,(H,31,35)/t22-,24-/m1/s1
InChIKeyVPXSNNQNVYWAFZ-ISKFKSNPSA-N
XLogP2.79
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide (CID 53238235) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide is N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@@H]3CCCC[C@H]3O)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is VPXSNNQNVYWAFZ-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H31N5O3/c29-19-28(25-10-3-5-13-30-25)11-15-32(16-12-28)18-20-17-21(27(36)33-14-6-4-8-23(20)33)26(35)31-22-7-1-2-9-24(22)34/h3-6,8,10,13-14,17,22,24,34H,1-2,7,9,11-12,15-16,18H2,(H,31,35)/t22-,24-/m1/s1.
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53238235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).