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

C26H27N5O2 — CID 53236432

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCC3)c(=O)n3ccccc23)CC1
InChIInChI=1S/C26H27N5O2/c27-18-26(23-9-1-3-12-28-23)10-14-30(15-11-26)17-19-16-21(24(32)29-20-6-5-7-20)25(33)31-13-4-2-8-22(19)31/h1-4,8-9,12-13,16,20H,5-7,10-11,14-15,17H2,(H,29,32)
InChIKeySWXIQGTYEGYANE-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.03
Rot. Bonds5

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

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide (PubChem CID 53236432) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide
PubChem CID53236432
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCC3)c(=O)n3ccccc23)CC1
InChIInChI=1S/C26H27N5O2/c27-18-26(23-9-1-3-12-28-23)10-14-30(15-11-26)17-19-16-21(24(32)29-20-6-5-7-20)25(33)31-13-4-2-8-22(19)31/h1-4,8-9,12-13,16,20H,5-7,10-11,14-15,17H2,(H,29,32)
InChIKeySWXIQGTYEGYANE-UHFFFAOYSA-N
XLogP3.03
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.03
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-cyclobutyl-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide (CID 53236432) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide is N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCC3)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide?
The InChIKey is SWXIQGTYEGYANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c27-18-26(23-9-1-3-12-28-23)10-14-30(15-11-26)17-19-16-21(24(32)29-20-6-5-7-20)25(33)31-13-4-2-8-22(19)31/h1-4,8-9,12-13,16,20H,5-7,10-11,14-15,17H2,(H,29,32).
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclobutyl-4-oxoquinolizine-3-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.03, 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-cyclobutyl-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53236432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).