N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide

C32H34N6O4 — CID 56650669

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H34N6O4/c1-42-28-9-6-25(7-10-28)31(40)37-16-18-38(19-17-37)32(41)26-8-11-29(34-21-26)30(39)35-27-12-14-36(15-13-27)22-24-4-2-23(20-33)3-5-24/h2-11,21,27H,12-19,22H2,1H3,(H,35,39)
InChIKeyLXDHLOOAVAFEJF-UHFFFAOYSA-N
MW566.66 g/mol
LogP2.95
Rot. Bonds7

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 56650669) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID56650669
Molecular FormulaC32H34N6O4
Molecular Weight566.66 g/mol
Exact Mass566.26
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H34N6O4/c1-42-28-9-6-25(7-10-28)31(40)37-16-18-38(19-17-37)32(41)26-8-11-29(34-21-26)30(39)35-27-12-14-36(15-13-27)22-24-4-2-23(20-33)3-5-24/h2-11,21,27H,12-19,22H2,1H3,(H,35,39)
InChIKeyLXDHLOOAVAFEJF-UHFFFAOYSA-N
XLogP2.95
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide (CID 56650669) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide is COc1ccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is LXDHLOOAVAFEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-42-28-9-6-25(7-10-28)31(40)37-16-18-38(19-17-37)32(41)26-8-11-29(34-21-26)30(39)35-27-12-14-36(15-13-27)22-24-4-2-23(20-33)3-5-24/h2-11,21,27H,12-19,22H2,1H3,(H,35,39).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 56650669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).