1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide

C29H32FN5O3 — CID 53237317

IUPAC1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2cc(CF)ccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C29H32FN5O3/c30-17-20-8-11-32-26(15-20)29(19-31)9-13-34(14-10-29)18-21-16-22(28(38)35-12-4-3-6-24(21)35)27(37)33-23-5-1-2-7-25(23)36/h3-4,6,8,11-12,15-16,23,25,36H,1-2,5,7,9-10,13-14,17-18H2,(H,33,37)/t23-,25-/m0/s1
InChIKeyCIKMEBMBMLWUKA-ZCYQVOJMSA-N
MW517.61 g/mol
LogP3.25
Rot. Bonds6

About 1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide

1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 53237317) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
PubChem CID53237317
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2cc(CF)ccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C29H32FN5O3/c30-17-20-8-11-32-26(15-20)29(19-31)9-13-34(14-10-29)18-21-16-22(28(38)35-12-4-3-6-24(21)35)27(37)33-23-5-1-2-7-25(23)36/h3-4,6,8,11-12,15-16,23,25,36H,1-2,5,7,9-10,13-14,17-18H2,(H,33,37)/t23-,25-/m0/s1
InChIKeyCIKMEBMBMLWUKA-ZCYQVOJMSA-N
XLogP3.25
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide (CID 53237317) is 1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide is N#CC1(c2cc(CF)ccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is CIKMEBMBMLWUKA-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H32FN5O3/c30-17-20-8-11-32-26(15-20)29(19-31)9-13-34(14-10-29)18-21-16-22(28(38)35-12-4-3-6-24(21)35)27(37)33-23-5-1-2-7-25(23)36/h3-4,6,8,11-12,15-16,23,25,36H,1-2,5,7,9-10,13-14,17-18H2,(H,33,37)/t23-,25-/m0/s1.
What are the key properties of 1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-4-[4-(fluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53237317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).