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

C29H33N5O4S — CID 88880029

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESCS(=O)(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O
InChIInChI=1S/C29H33N5O4S/c1-39(37,38)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-/m1/s1
InChIKeyPZPSMUDABJCTGD-ILBGXUMGSA-N
MW547.68 g/mol
LogP2.84
Rot. Bonds6

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

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 88880029) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide
PubChem CID88880029
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESCS(=O)(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O
InChIInChI=1S/C29H33N5O4S/c1-39(37,38)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-/m1/s1
InChIKeyPZPSMUDABJCTGD-ILBGXUMGSA-N
XLogP2.84
TPSA124.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-methylsulfanylcyclohexyl]-4-oxoquinolizine-3-carboxamide
CID 53237104
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-4-oxoquinolizine-3-carboxamide
CID 71455733
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide
CID 53237108
1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide
CID 53239362
1-[(4-cyano-4-phenylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263944
1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264070
1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-9-methyl-N-(oxan-4-yl)-4-oxoquinolizine-3-carboxamide
CID 53239365
1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 147720998
N-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-piperidin-4-ylquinolizine-3-carboxamide
CID 87288689
2,3-dihydroxybutanedioic acid;1-[[6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 163876068
ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate
CID 71014156
1-[[4-[6-(difluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-4-oxoquinolizine-3-carboxamide
CID 162569290

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide (CID 88880029) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide is CS(=O)(=O)[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-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is PZPSMUDABJCTGD-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-39(37,38)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-/m1/s1.
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 88880029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).