(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

C31H40N4O2 — CID 56857897

IUPAC(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CCN(C)CC3)CN(Cc3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C31H40N4O2/c1-33-13-15-34(16-14-33)21-26-18-29(31(36)32-19-24-8-11-30(37-2)12-9-24)23-35(22-26)20-25-7-10-27-5-3-4-6-28(27)17-25/h3-12,17,26,29H,13-16,18-23H2,1-2H3,(H,32,36)/t26-,29-/m1/s1
InChIKeyJXBFZGOZULWQSS-GGXMVOPNSA-N
MW500.69 g/mol
LogP3.85
Rot. Bonds8

About (3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 56857897) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is (3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID56857897
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC Name(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CCN(C)CC3)CN(Cc3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C31H40N4O2/c1-33-13-15-34(16-14-33)21-26-18-29(31(36)32-19-24-8-11-30(37-2)12-9-24)23-35(22-26)20-25-7-10-27-5-3-4-6-28(27)17-25/h3-12,17,26,29H,13-16,18-23H2,1-2H3,(H,32,36)/t26-,29-/m1/s1
InChIKeyJXBFZGOZULWQSS-GGXMVOPNSA-N
XLogP3.85
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-N-[(2-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 131942805
(3R,5R)-N-[(2-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56856735
(3R,5R)-N-(2-hydroxyethyl)-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56854386
(3R,5S)-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 56853617
(3R,5S)-N-[(2-methoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56859162
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 7316736
(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56858639
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 56854660
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(naphthalen-2-ylmethyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 56854833
N-[(4-methoxyphenyl)methyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 4551423
(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56853072
(3R,5S)-N-[(4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56852768

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide (CID 56857897) is (3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CCN(C)CC3)CN(Cc3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of (3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is JXBFZGOZULWQSS-GGXMVOPNSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-33-13-15-34(16-14-33)21-26-18-29(31(36)32-19-24-8-11-30(37-2)12-9-24)23-35(22-26)20-25-7-10-27-5-3-4-6-28(27)17-25/h3-12,17,26,29H,13-16,18-23H2,1-2H3,(H,32,36)/t26-,29-/m1/s1.
What are the key properties of (3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?
(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 500.69 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56857897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).