(3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

C26H36N4O — CID 96574728

IUPAC(3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1ccc(C)c(CN2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)c1
InChIInChI=1S/C26H36N4O/c1-20-8-9-21(2)23(16-20)18-29-14-10-25(11-15-29)30-13-5-6-22(19-30)26(31)28-17-24-7-3-4-12-27-24/h3-4,7-9,12,16,22,25H,5-6,10-11,13-15,17-19H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyKTRGUMHAZGAPGZ-QFIPXVFZSA-N
MW420.60 g/mol
LogP3.69
Rot. Bonds6

About (3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

(3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 96574728) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is (3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
PubChem CID96574728
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name(3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1ccc(C)c(CN2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)c1
InChIInChI=1S/C26H36N4O/c1-20-8-9-21(2)23(16-20)18-29-14-10-25(11-15-29)30-13-5-6-22(19-30)26(31)28-17-24-7-3-4-12-27-24/h3-4,7-9,12,16,22,25H,5-6,10-11,13-15,17-19H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyKTRGUMHAZGAPGZ-QFIPXVFZSA-N
XLogP3.69
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (CID 96574728) is (3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is Cc1ccc(C)c(CN2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)c1.
What is the InChIKey of (3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is KTRGUMHAZGAPGZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N4O/c1-20-8-9-21(2)23(16-20)18-29-14-10-25(11-15-29)30-13-5-6-22(19-30)26(31)28-17-24-7-3-4-12-27-24/h3-4,7-9,12,16,22,25H,5-6,10-11,13-15,17-19H2,1-2H3,(H,28,31)/t22-/m0/s1.
What are the key properties of (3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 96574728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).