N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide

C51H53N3O4 — CID 155200601

IUPACN-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide
SMILESCCc1cccc(C)c1CCC(=O)c1ccc(C2=Cc3ccccc3N(C(=O)c3ccc(NC(=O)c4cc(C)cnc4C4CCC5(CCOCC5)C4)cc3)CC2)cc1
InChIInChI=1S/C51H53N3O4/c1-4-36-10-7-8-35(3)44(36)20-21-47(55)38-14-12-37(13-15-38)40-23-27-54(46-11-6-5-9-41(46)31-40)50(57)39-16-18-43(19-17-39)53-49(56)45-30-34(2)33-52-48(45)42-22-24-51(32-42)25-28-58-29-26-51/h5-19,30-31,33,42H,4,20-29,32H2,1-3H3,(H,53,56)
InChIKeySXTSQMDHAIFUPU-UHFFFAOYSA-N
MW772.00 g/mol
LogP10.98
Rot. Bonds10

About N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide

N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide (PubChem CID 155200601) has the molecular formula C51H53N3O4 and a molecular weight of 772.00 g/mol. Its IUPAC name is N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide
PubChem CID155200601
Molecular FormulaC51H53N3O4
Molecular Weight772.00 g/mol
Exact Mass771.40
IUPAC NameN-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide
SMILESCCc1cccc(C)c1CCC(=O)c1ccc(C2=Cc3ccccc3N(C(=O)c3ccc(NC(=O)c4cc(C)cnc4C4CCC5(CCOCC5)C4)cc3)CC2)cc1
InChIInChI=1S/C51H53N3O4/c1-4-36-10-7-8-35(3)44(36)20-21-47(55)38-14-12-37(13-15-38)40-23-27-54(46-11-6-5-9-41(46)31-40)50(57)39-16-18-43(19-17-39)53-49(56)45-30-34(2)33-52-48(45)42-22-24-51(32-42)25-28-58-29-26-51/h5-19,30-31,33,42H,4,20-29,32H2,1-3H3,(H,53,56)
InChIKeySXTSQMDHAIFUPU-UHFFFAOYSA-N
XLogP10.98
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.00
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 155204847
N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene
CID 155708897
N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide
CID 155708883
N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene
CID 155708910
N-[4-[2-[2-(2,6-difluorophenyl)acetyl]-3-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 158783725
N-[2-(hydroxymethyl)-6-methylphenyl]-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 121276531
5,6-dimethyl-N-[4-[2-[2-(2-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 159988276
5-chloro-N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 159243423
N-[4-[4-[5-[(2-fluoro-6-methylphenyl)carbamoyl]thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 155205015
N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
CID 158280937
N-(2-aminophenyl)-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[2,3-d][1]benzazepine-2-carboxamide
CID 137391690
9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid
CID 137384464

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide (CID 155200601) is N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide is CCc1cccc(C)c1CCC(=O)c1ccc(C2=Cc3ccccc3N(C(=O)c3ccc(NC(=O)c4cc(C)cnc4C4CCC5(CCOCC5)C4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide?
The InChIKey is SXTSQMDHAIFUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53N3O4/c1-4-36-10-7-8-35(3)44(36)20-21-47(55)38-14-12-37(13-15-38)40-23-27-54(46-11-6-5-9-41(46)31-40)50(57)39-16-18-43(19-17-39)53-49(56)45-30-34(2)33-52-48(45)42-22-24-51(32-42)25-28-58-29-26-51/h5-19,30-31,33,42H,4,20-29,32H2,1-3H3,(H,53,56).
What are the key properties of N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide?
N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide has a molecular weight of 772.00 g/mol, XLogP of 10.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155200601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).