(3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

C25H34N4O — CID 96573661

IUPAC(3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1cccc(CN2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)c1
InChIInChI=1S/C25H34N4O/c1-20-6-4-7-21(16-20)18-28-14-10-24(11-15-28)29-13-5-8-22(19-29)25(30)27-17-23-9-2-3-12-26-23/h2-4,6-7,9,12,16,22,24H,5,8,10-11,13-15,17-19H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeyWNXNWELRYVHXBL-QFIPXVFZSA-N
MW406.57 g/mol
LogP3.38
Rot. Bonds6

About (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

(3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 96573661) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
PubChem CID96573661
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name(3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1cccc(CN2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)c1
InChIInChI=1S/C25H34N4O/c1-20-6-4-7-21(16-20)18-28-14-10-24(11-15-28)29-13-5-8-22(19-29)25(30)27-17-23-9-2-3-12-26-23/h2-4,6-7,9,12,16,22,24H,5,8,10-11,13-15,17-19H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeyWNXNWELRYVHXBL-QFIPXVFZSA-N
XLogP3.38
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (CID 96573661) is (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is Cc1cccc(CN2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)c1.
What is the InChIKey of (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is WNXNWELRYVHXBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N4O/c1-20-6-4-7-21(16-20)18-28-14-10-24(11-15-28)29-13-5-8-22(19-29)25(30)27-17-23-9-2-3-12-26-23/h2-4,6-7,9,12,16,22,24H,5,8,10-11,13-15,17-19H2,1H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 96573661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).