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

C28H31N5O3 — CID 53237108

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide
SMILESC[C@H]1COCC[C@@H]1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O
InChIInChI=1S/C28H31N5O3/c1-20-18-36-15-8-23(20)31-26(34)22-16-21(24-6-3-5-12-33(24)27(22)35)17-32-13-9-28(19-29,10-14-32)25-7-2-4-11-30-25/h2-7,11-12,16,20,23H,8-10,13-15,17-18H2,1H3,(H,31,34)/t20-,23-/m0/s1
InChIKeyLWAUFQMGDNTHMA-REWPJTCUSA-N
MW485.59 g/mol
LogP2.91
Rot. Bonds5

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

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide (PubChem CID 53237108) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide
PubChem CID53237108
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide
SMILESC[C@H]1COCC[C@@H]1NC(=O)c1cc(CN2CCC(C#N)(c3ccccn3)CC2)c2ccccn2c1=O
InChIInChI=1S/C28H31N5O3/c1-20-18-36-15-8-23(20)31-26(34)22-16-21(24-6-3-5-12-33(24)27(22)35)17-32-13-9-28(19-29,10-14-32)25-7-2-4-11-30-25/h2-7,11-12,16,20,23H,8-10,13-15,17-18H2,1H3,(H,31,34)/t20-,23-/m0/s1
InChIKeyLWAUFQMGDNTHMA-REWPJTCUSA-N
XLogP2.91
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1R,2R)-2-methylsulfonylcyclohexyl]-4-oxoquinolizine-3-carboxamide
CID 88880029
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-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-9-methyl-N-(oxan-4-yl)-4-oxoquinolizine-3-carboxamide
CID 53239365
1-[(4-cyano-4-phenylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263944
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-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264070
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
1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 71467912
N-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-4-oxo-N-piperidin-4-ylquinolizine-3-carboxamide
CID 87288689
ethyl 4-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]quinoline-2-carboxylate
CID 71014156
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide (CID 53237108) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide is C[C@H]1COCC[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-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is LWAUFQMGDNTHMA-REWPJTCUSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-20-18-36-15-8-23(20)31-26(34)22-16-21(24-6-3-5-12-33(24)27(22)35)17-32-13-9-28(19-29,10-14-32)25-7-2-4-11-30-25/h2-7,11-12,16,20,23H,8-10,13-15,17-18H2,1H3,(H,31,34)/t20-,23-/m0/s1.
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 2.91, 5 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-[(3R,4S)-3-methyloxan-4-yl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53237108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).