N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C33H35N5O4 — CID 66710293

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C33H35N5O4/c1-42-29-9-6-25(7-10-29)31(39)26-12-18-38(19-13-26)33(41)30-11-8-27(21-35-30)32(40)36-28-14-16-37(17-15-28)22-24-4-2-23(20-34)3-5-24/h2-11,21,26,28H,12-19,22H2,1H3,(H,36,40)
InChIKeyJKGJLUCJLNJXKG-UHFFFAOYSA-N
MW565.67 g/mol
LogP4.09
Rot. Bonds8

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710293) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710293
Molecular FormulaC33H35N5O4
Molecular Weight565.67 g/mol
Exact Mass565.27
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C33H35N5O4/c1-42-29-9-6-25(7-10-29)31(39)26-12-18-38(19-13-26)33(41)30-11-8-27(21-35-30)32(40)36-28-14-16-37(17-15-28)22-24-4-2-23(20-34)3-5-24/h2-11,21,26,28H,12-19,22H2,1H3,(H,36,40)
InChIKeyJKGJLUCJLNJXKG-UHFFFAOYSA-N
XLogP4.09
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.09
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]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710293) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is JKGJLUCJLNJXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-42-29-9-6-25(7-10-29)31(39)26-12-18-38(19-13-26)33(41)30-11-8-27(21-35-30)32(40)36-28-14-16-37(17-15-28)22-24-4-2-23(20-34)3-5-24/h2-11,21,26,28H,12-19,22H2,1H3,(H,36,40).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 4.09, 8 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]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).