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

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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).