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

C29H33N5O3 — CID 53236662

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESCO[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O
InChIInChI=1S/C29H33N5O3/c1-37-25-10-3-2-8-23(25)32-27(35)22-18-21(24-9-5-7-15-34(24)28(22)36)19-33-16-12-29(20-30,13-17-33)26-11-4-6-14-31-26/h4-7,9,11,14-15,18,23,25H,2-3,8,10,12-13,16-17,19H2,1H3,(H,32,35)/t23-,25-/m0/s1
InChIKeySKJFRZHCWXYAJO-ZCYQVOJMSA-N
MW499.62 g/mol
LogP3.44
Rot. Bonds6

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

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 53236662) 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-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide
PubChem CID53236662
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESCO[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O
InChIInChI=1S/C29H33N5O3/c1-37-25-10-3-2-8-23(25)32-27(35)22-18-21(24-9-5-7-15-34(24)28(22)36)19-33-16-12-29(20-30,13-17-33)26-11-4-6-14-31-26/h4-7,9,11,14-15,18,23,25H,2-3,8,10,12-13,16-17,19H2,1H3,(H,32,35)/t23-,25-/m0/s1
InChIKeySKJFRZHCWXYAJO-ZCYQVOJMSA-N
XLogP3.44
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide (CID 53236662) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide is CO[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-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is SKJFRZHCWXYAJO-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-37-25-10-3-2-8-23(25)32-27(35)22-18-21(24-9-5-7-15-34(24)28(22)36)19-33-16-12-29(20-30,13-17-33)26-11-4-6-14-31-26/h4-7,9,11,14-15,18,23,25H,2-3,8,10,12-13,16-17,19H2,1H3,(H,32,35)/t23-,25-/m0/s1.
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 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-[(1S,2S)-2-methoxycyclohexyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53236662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).