1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide

C30H34FN5O2 — CID 53239362

IUPAC1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide
SMILESCc1ccnc(C2(C#N)CCN(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4F)c(=O)n4cccc(C)c34)CC2)c1
InChIInChI=1S/C30H34FN5O2/c1-20-9-12-33-26(16-20)30(19-32)10-14-35(15-11-30)18-22-17-23(28(37)34-25-8-4-3-7-24(25)31)29(38)36-13-5-6-21(2)27(22)36/h5-6,9,12-13,16-17,24-25H,3-4,7-8,10-11,14-15,18H2,1-2H3,(H,34,37)/t24-,25-/m1/s1
InChIKeyVJLKXKZWAHDVKU-JWQCQUIFSA-N
MW515.63 g/mol
LogP4.38
Rot. Bonds5

About 1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide

1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide (PubChem CID 53239362) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is 1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide
PubChem CID53239362
Molecular FormulaC30H34FN5O2
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC Name1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide
SMILESCc1ccnc(C2(C#N)CCN(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4F)c(=O)n4cccc(C)c34)CC2)c1
InChIInChI=1S/C30H34FN5O2/c1-20-9-12-33-26(16-20)30(19-32)10-14-35(15-11-30)18-22-17-23(28(37)34-25-8-4-3-7-24(25)31)29(38)36-13-5-6-21(2)27(22)36/h5-6,9,12-13,16-17,24-25H,3-4,7-8,10-11,14-15,18H2,1-2H3,(H,34,37)/t24-,25-/m1/s1
InChIKeyVJLKXKZWAHDVKU-JWQCQUIFSA-N
XLogP4.38
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 54.38
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-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide (CID 53239362) is 1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide is Cc1ccnc(C2(C#N)CCN(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4F)c(=O)n4cccc(C)c34)CC2)c1.
What is the InChIKey of 1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide?
The InChIKey is VJLKXKZWAHDVKU-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H34FN5O2/c1-20-9-12-33-26(16-20)30(19-32)10-14-35(15-11-30)18-22-17-23(28(37)34-25-8-4-3-7-24(25)31)29(38)36-13-5-6-21(2)27(22)36/h5-6,9,12-13,16-17,24-25H,3-4,7-8,10-11,14-15,18H2,1-2H3,(H,34,37)/t24-,25-/m1/s1.
What are the key properties of 1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide?
1-[[4-cyano-4-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide has a molecular weight of 515.63 g/mol, XLogP of 4.38, 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-(4-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N-[(1R,2R)-2-fluorocyclohexyl]-9-methyl-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53239362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).