(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

C25H37N5O2 — CID 56853910

IUPAC(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)CN(Cc3nccn3C)C2)c1
InChIInChI=1S/C25H37N5O2/c1-19-10-20(2)12-21(11-19)14-27-25(31)23-13-22(15-29-6-8-32-9-7-29)16-30(17-23)18-24-26-4-5-28(24)3/h4-5,10-12,22-23H,6-9,13-18H2,1-3H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyQINWVQQWGVAQMJ-DHIUTWEWSA-N
MW439.60 g/mol
LogP2.12
Rot. Bonds7

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

(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide (PubChem CID 56853910) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
PubChem CID56853910
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)CN(Cc3nccn3C)C2)c1
InChIInChI=1S/C25H37N5O2/c1-19-10-20(2)12-21(11-19)14-27-25(31)23-13-22(15-29-6-8-32-9-7-29)16-30(17-23)18-24-26-4-5-28(24)3/h4-5,10-12,22-23H,6-9,13-18H2,1-3H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyQINWVQQWGVAQMJ-DHIUTWEWSA-N
XLogP2.12
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56856852
[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 56860823
(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56858217
(3R,5S)-N-[(4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56852768
[(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56853154
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 56854660
(3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 56853685
(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56855813
(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-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56858838
(3R,5S)-N-(2-morpholin-4-ylethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56856681
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
CID 56852371

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide (CID 56853910) is (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide is Cc1cc(C)cc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)CN(Cc3nccn3C)C2)c1.
What is the InChIKey of (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide?
The InChIKey is QINWVQQWGVAQMJ-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-19-10-20(2)12-21(11-19)14-27-25(31)23-13-22(15-29-6-8-32-9-7-29)16-30(17-23)18-24-26-4-5-28(24)3/h4-5,10-12,22-23H,6-9,13-18H2,1-3H3,(H,27,31)/t22-,23-/m1/s1.
What are the key properties of (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide?
(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide has a molecular weight of 439.60 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56853910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).