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

C28H31N5O2 — CID 53238002

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3)c(=O)n3ccccc23)CC1
InChIInChI=1S/C28H31N5O2/c29-20-28(25-11-4-6-14-30-25)12-16-32(17-13-28)19-21-18-23(26(34)31-22-8-2-1-3-9-22)27(35)33-15-7-5-10-24(21)33/h4-7,10-11,14-15,18,22H,1-3,8-9,12-13,16-17,19H2,(H,31,34)
InChIKeyGHGAAXGCWQYTIR-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.81
Rot. Bonds5

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

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide (PubChem CID 53238002) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide
PubChem CID53238002
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3)c(=O)n3ccccc23)CC1
InChIInChI=1S/C28H31N5O2/c29-20-28(25-11-4-6-14-30-25)12-16-32(17-13-28)19-21-18-23(26(34)31-22-8-2-1-3-9-22)27(35)33-15-7-5-10-24(21)33/h4-7,10-11,14-15,18,22H,1-3,8-9,12-13,16-17,19H2,(H,31,34)
InChIKeyGHGAAXGCWQYTIR-UHFFFAOYSA-N
XLogP3.81
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide with MolForge

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Related Compounds

Tagorizine
CID 6436051
UR-12460
CID 9889404
1-(3-(N-(Methoxycarbonyl)amino)-3-phenylpropanoyl)-4-((2-methyl-3-pyridyl)cyanomethyl)piperazine
CID 3025824
1-((4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl)-4-oxo-4H-quinolizine-3-carboxylic acid
CID 25229646
2-[4-(Cyano-pyridin-3-yl-methyl)-piperazin-1-yl]-N-(3,3-diphenyl-propyl)-acetamide; hydrate
CID 9981367
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-acetamide
CID 9982678
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-acetamide
CID 10001344
{4-[3-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10004065
{4-[3-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-pyridin-4-yl-acetonitrile; hydrate; diethylether
CID 10026204
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-3-phenylamino-propionyl)-piperazin-1-yl]-acetonitrile
CID 10048850
[4-(3-Allylamino-3-phenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10069753
{4-[2-(Benzhydryl-amino)-acetyl]-piperazin-1-yl}-(2-ethyl-pyridin-3-yl)-acetonitrile
CID 10072622

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide (CID 53238002) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide is N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide?
The InChIKey is GHGAAXGCWQYTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c29-20-28(25-11-4-6-14-30-25)12-16-32(17-13-28)19-21-18-23(26(34)31-22-8-2-1-3-9-22)27(35)33-15-7-5-10-24(21)33/h4-7,10-11,14-15,18,22H,1-3,8-9,12-13,16-17,19H2,(H,31,34).
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclohexyl-4-oxoquinolizine-3-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 3.81, 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-cyclohexyl-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53238002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).