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

C29H33N5O3 — CID 71452182

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

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 71452182) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide
• PubChem CID: 71452182
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide
• SMILES: C[C@@]1(NC(=O)c2cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccn3c2=O)CCCC[C@H]1O
• InChI: InChI=1S/C29H33N5O3/c1-28(11-5-2-10-25(28)35)32-26(36)22-18-21(23-8-4-7-15-34(23)27(22)37)19-33-16-12-29(20-30,13-17-33)24-9-3-6-14-31-24/h3-4,6-9,14-15,18,25,35H,2,5,10-13,16-17,19H2,1H3,(H,32,36)/t25-,28-/m1/s1
• InChIKey: JJZFKOWTNHBAIZ-LEAFIULHSA-N
• XLogP: 3.18
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide?

The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide (CID 71452182) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide.

What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide?

The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide is C[C@@]1(NC(=O)c2cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccn3c2=O)CCCC[C@H]1O.

What is the InChIKey of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide?

The InChIKey is JJZFKOWTNHBAIZ-LEAFIULHSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-28(11-5-2-10-25(28)35)32-26(36)22-18-21(23-8-4-7-15-34(23)27(22)37)19-33-16-12-29(20-30,13-17-33)24-9-3-6-14-31-24/h3-4,6-9,14-15,18,25,35H,2,5,10-13,16-17,19H2,1H3,(H,32,36)/t25-,28-/m1/s1.

What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide?

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 3.18, 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-hydroxy-1-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 71452182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).