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

C25H34N4O — CID 96571119

IUPAC(3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1ccccc1CN1CCC(N2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1
InChIInChI=1S/C25H34N4O/c1-20-7-2-3-8-21(20)18-28-15-11-24(12-16-28)29-14-6-9-22(19-29)25(30)27-17-23-10-4-5-13-26-23/h2-5,7-8,10,13,22,24H,6,9,11-12,14-19H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeyWBBCZYYJMTUITQ-QFIPXVFZSA-N
MW406.57 g/mol
LogP3.38
Rot. Bonds6

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

(3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 96571119) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is (3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
PubChem CID96571119
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name(3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1ccccc1CN1CCC(N2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1
InChIInChI=1S/C25H34N4O/c1-20-7-2-3-8-21(20)18-28-15-11-24(12-16-28)29-14-6-9-22(19-29)25(30)27-17-23-10-4-5-13-26-23/h2-5,7-8,10,13,22,24H,6,9,11-12,14-19H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeyWBBCZYYJMTUITQ-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

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Related Compounds

(3R)-1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96580415
(3S)-1-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95551272
(3S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 25289818
N-(pyridin-2-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873982
1-[1-(2-methylpropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 56869421
(3R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95556400
(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96580711
(3S)-1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96575243
(3S)-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96579721
(3R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96577754
(3R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95563492
(3S)-1-(1-pentanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95435827

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (CID 96571119) is (3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is Cc1ccccc1CN1CCC(N2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1.
What is the InChIKey of (3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is WBBCZYYJMTUITQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N4O/c1-20-7-2-3-8-21(20)18-28-15-11-24(12-16-28)29-14-6-9-22(19-29)25(30)27-17-23-10-4-5-13-26-23/h2-5,7-8,10,13,22,24H,6,9,11-12,14-19H2,1H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-[1-[(2-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-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 96571119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).