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

C28H29F2N5O2 — CID 53238005

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3(F)F)c(=O)n3ccccc23)CC1
InChIInChI=1S/C28H29F2N5O2/c29-28(30)10-4-1-9-24(28)33-25(36)21-17-20(22-7-3-6-14-35(22)26(21)37)18-34-15-11-27(19-31,12-16-34)23-8-2-5-13-32-23/h2-3,5-8,13-14,17,24H,1,4,9-12,15-16,18H2,(H,33,36)
InChIKeyLNHPUZJXWLAOPY-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.06
Rot. Bonds5

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

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide (PubChem CID 53238005) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide
PubChem CID53238005
Molecular FormulaC28H29F2N5O2
Molecular Weight505.57 g/mol
Exact Mass505.23
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3(F)F)c(=O)n3ccccc23)CC1
InChIInChI=1S/C28H29F2N5O2/c29-28(30)10-4-1-9-24(28)33-25(36)21-17-20(22-7-3-6-14-35(22)26(21)37)18-34-15-11-27(19-31,12-16-34)23-8-2-5-13-32-23/h2-3,5-8,13-14,17,24H,1,4,9-12,15-16,18H2,(H,33,36)
InChIKeyLNHPUZJXWLAOPY-UHFFFAOYSA-N
XLogP4.06
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide (CID 53238005) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide is N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3(F)F)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide?
The InChIKey is LNHPUZJXWLAOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c29-28(30)10-4-1-9-24(28)33-25(36)21-17-20(22-7-3-6-14-35(22)26(21)37)18-34-15-11-27(19-31,12-16-34)23-8-2-5-13-32-23/h2-3,5-8,13-14,17,24H,1,4,9-12,15-16,18H2,(H,33,36).
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53238005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).