2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide

C28H33N5O3 — CID 55368383

IUPAC2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide
SMILESCOc1ccccc1C1C(C(=O)NCc2nnc3n2CCCCC3)CCC(=O)N1c1ccc(C)cc1
InChIInChI=1S/C28H33N5O3/c1-19-11-13-20(14-12-19)33-26(34)16-15-22(27(33)21-8-5-6-9-23(21)36-2)28(35)29-18-25-31-30-24-10-4-3-7-17-32(24)25/h5-6,8-9,11-14,22,27H,3-4,7,10,15-18H2,1-2H3,(H,29,35)
InChIKeyNPLKBZIDMBRXGA-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.12
Rot. Bonds6

About 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide

2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 55368383) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide
PubChem CID55368383
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide
SMILESCOc1ccccc1C1C(C(=O)NCc2nnc3n2CCCCC3)CCC(=O)N1c1ccc(C)cc1
InChIInChI=1S/C28H33N5O3/c1-19-11-13-20(14-12-19)33-26(34)16-15-22(27(33)21-8-5-6-9-23(21)36-2)28(35)29-18-25-31-30-24-10-4-3-7-17-32(24)25/h5-6,8-9,11-14,22,27H,3-4,7,10,15-18H2,1-2H3,(H,29,35)
InChIKeyNPLKBZIDMBRXGA-UHFFFAOYSA-N
XLogP4.12
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 55390676
(2S,3R)-N-(furan-2-ylmethyl)-2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 26909564
N-butyl-2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 43006887
(2R,3R)-N-(4-acetamidophenyl)-2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 40863511
(2S,3R)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 26011864
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 17482905
(2R,3R)-1-ethyl-2-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 110086940
2-(2-methoxyphenyl)-1-(4-methylphenyl)-N-(oxan-3-yl)-6-oxopiperidine-3-carboxamide
CID 56559087
2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-[3-(tetrazol-1-yl)phenyl]piperidine-3-carboxamide
CID 16548279
(2S,3S)-2-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 26917847
N-(1-cyclopropylethyl)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 55385087
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-N-(2-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 41250931

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide (CID 55368383) is 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide is COc1ccccc1C1C(C(=O)NCc2nnc3n2CCCCC3)CCC(=O)N1c1ccc(C)cc1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide?
The InChIKey is NPLKBZIDMBRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-19-11-13-20(14-12-19)33-26(34)16-15-22(27(33)21-8-5-6-9-23(21)36-2)28(35)29-18-25-31-30-24-10-4-3-7-17-32(24)25/h5-6,8-9,11-14,22,27H,3-4,7,10,15-18H2,1-2H3,(H,29,35).
What are the key properties of 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide?
2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 55368383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).