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

C29H33N5O2 — CID 71455784

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O
InChIInChI=1S/C29H33N5O2/c1-21-8-2-3-9-24(21)32-27(35)23-18-22(25-10-5-7-15-34(25)28(23)36)19-33-16-12-29(20-30,13-17-33)26-11-4-6-14-31-26/h4-7,10-11,14-15,18,21,24H,2-3,8-9,12-13,16-17,19H2,1H3,(H,32,35)/t21-,24-/m0/s1
InChIKeyZJUBSMWYIJGFHD-URXFXBBRSA-N
MW483.62 g/mol
LogP4.06
Rot. Bonds5

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

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 71455784) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide
PubChem CID71455784
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O
InChIInChI=1S/C29H33N5O2/c1-21-8-2-3-9-24(21)32-27(35)23-18-22(25-10-5-7-15-34(25)28(23)36)19-33-16-12-29(20-30,13-17-33)26-11-4-6-14-31-26/h4-7,10-11,14-15,18,21,24H,2-3,8-9,12-13,16-17,19H2,1H3,(H,32,35)/t21-,24-/m0/s1
InChIKeyZJUBSMWYIJGFHD-URXFXBBRSA-N
XLogP4.06
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
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-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide (CID 71455784) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide is C[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O.
What is the InChIKey of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is ZJUBSMWYIJGFHD-URXFXBBRSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-21-8-2-3-9-24(21)32-27(35)23-18-22(25-10-5-7-15-34(25)28(23)36)19-33-16-12-29(20-30,13-17-33)26-11-4-6-14-31-26/h4-7,10-11,14-15,18,21,24H,2-3,8-9,12-13,16-17,19H2,1H3,(H,32,35)/t21-,24-/m0/s1.
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 483.62 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-[(1S,2S)-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 71455784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).