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

C29H33N5O2 — CID 53238237

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCCC3)c(=O)n3ccccc23)CC1
InChIInChI=1S/C29H33N5O2/c30-21-29(26-12-5-7-15-31-26)13-17-33(18-14-29)20-22-19-24(28(36)34-16-8-6-11-25(22)34)27(35)32-23-9-3-1-2-4-10-23/h5-8,11-12,15-16,19,23H,1-4,9-10,13-14,17-18,20H2,(H,32,35)
InChIKeyXWBMKWRXWZAUNY-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.20
Rot. Bonds5

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

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide (PubChem CID 53238237) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide
PubChem CID53238237
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCCC3)c(=O)n3ccccc23)CC1
InChIInChI=1S/C29H33N5O2/c30-21-29(26-12-5-7-15-31-26)13-17-33(18-14-29)20-22-19-24(28(36)34-16-8-6-11-25(22)34)27(35)32-23-9-3-1-2-4-10-23/h5-8,11-12,15-16,19,23H,1-4,9-10,13-14,17-18,20H2,(H,32,35)
InChIKeyXWBMKWRXWZAUNY-UHFFFAOYSA-N
XLogP4.20
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.20
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-cycloheptyl-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide (CID 53238237) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide is N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCCC3)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide?
The InChIKey is XWBMKWRXWZAUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c30-21-29(26-12-5-7-15-31-26)13-17-33(18-14-29)20-22-19-24(28(36)34-16-8-6-11-25(22)34)27(35)32-23-9-3-1-2-4-10-23/h5-8,11-12,15-16,19,23H,1-4,9-10,13-14,17-18,20H2,(H,32,35).
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cycloheptyl-4-oxoquinolizine-3-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 4.20, 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-cycloheptyl-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53238237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).