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

C28H30FN5O2 — CID 53236431

IUPAC1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3F)c(=O)n3ccccc23)CC1
InChIInChI=1S/C28H30FN5O2/c29-22-7-1-2-8-23(22)32-26(35)21-17-20(24-9-4-6-14-34(24)27(21)36)18-33-15-11-28(19-30,12-16-33)25-10-3-5-13-31-25/h3-6,9-10,13-14,17,22-23H,1-2,7-8,11-12,15-16,18H2,(H,32,35)/t22-,23-/m0/s1
InChIKeyBKXHYASUZZNKFX-GOTSBHOMSA-N
MW487.58 g/mol
LogP3.76
Rot. Bonds5

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

1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 53236431) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide
PubChem CID53236431
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3F)c(=O)n3ccccc23)CC1
InChIInChI=1S/C28H30FN5O2/c29-22-7-1-2-8-23(22)32-26(35)21-17-20(24-9-4-6-14-34(24)27(21)36)18-33-15-11-28(19-30,12-16-33)25-10-3-5-13-31-25/h3-6,9-10,13-14,17,22-23H,1-2,7-8,11-12,15-16,18H2,(H,32,35)/t22-,23-/m0/s1
InChIKeyBKXHYASUZZNKFX-GOTSBHOMSA-N
XLogP3.76
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.76
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-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide (CID 53236431) is 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide is N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3F)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is BKXHYASUZZNKFX-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H30FN5O2/c29-22-7-1-2-8-23(22)32-26(35)21-17-20(24-9-4-6-14-34(24)27(21)36)18-33-15-11-28(19-30,12-16-33)25-10-3-5-13-31-25/h3-6,9-10,13-14,17,22-23H,1-2,7-8,11-12,15-16,18H2,(H,32,35)/t22-,23-/m0/s1.
What are the key properties of 1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide?
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 3.76, 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-[(1S,2S)-2-fluorocyclohexyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53236431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).