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

C29H36N6O3 — CID 56651004

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(C(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)nc2)CC1
InChIInChI=1S/C29H36N6O3/c1-29(2,3)28(38)35-16-14-34(15-17-35)27(37)23-8-9-25(31-19-23)26(36)32-24-10-12-33(13-11-24)20-22-6-4-21(18-30)5-7-22/h4-9,19,24H,10-17,20H2,1-3H3,(H,32,36)
InChIKeyBYANCVXDXHRQLT-UHFFFAOYSA-N
MW516.65 g/mol
LogP2.68
Rot. Bonds5

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

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 56651004) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID56651004
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(C(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)nc2)CC1
InChIInChI=1S/C29H36N6O3/c1-29(2,3)28(38)35-16-14-34(15-17-35)27(37)23-8-9-25(31-19-23)26(36)32-24-10-12-33(13-11-24)20-22-6-4-21(18-30)5-7-22/h4-9,19,24H,10-17,20H2,1-3H3,(H,32,36)
InChIKeyBYANCVXDXHRQLT-UHFFFAOYSA-N
XLogP2.68
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide (CID 56651004) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide is CC(C)(C)C(=O)N1CCN(C(=O)c2ccc(C(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)nc2)CC1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is BYANCVXDXHRQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-29(2,3)28(38)35-16-14-34(15-17-35)27(37)23-8-9-25(31-19-23)26(36)32-24-10-12-33(13-11-24)20-22-6-4-21(18-30)5-7-22/h4-9,19,24H,10-17,20H2,1-3H3,(H,32,36).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 56651004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).