methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate

C26H29NO6 — CID 23598616

IUPACmethyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate
SMILESCOC(=O)C1=CC2(CC1)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1C2
InChIInChI=1S/C26H29NO6/c1-30-21-13-19(14-22(31-2)23(21)32-3)24(28)27-12-11-26(10-9-18(16-26)25(29)33-4)15-17-7-5-6-8-20(17)27/h5-8,13-14,16H,9-12,15H2,1-4H3
InChIKeyHTDVJBUXUQZZTQ-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.18
Rot. Bonds5

About methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate

methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate (PubChem CID 23598616) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate
PubChem CID23598616
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Namemethyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate
SMILESCOC(=O)C1=CC2(CC1)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1C2
InChIInChI=1S/C26H29NO6/c1-30-21-13-19(14-22(31-2)23(21)32-3)24(28)27-12-11-26(10-9-18(16-26)25(29)33-4)15-17-7-5-6-8-20(17)27/h5-8,13-14,16H,9-12,15H2,1-4H3
InChIKeyHTDVJBUXUQZZTQ-UHFFFAOYSA-N
XLogP4.18
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydro-2H-quinolin-1-yl-(3-methoxy-4-methylphenyl)methanone
CID 51229053
(3-bromo-4-hydroxy-5-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 18165322
(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110636820
(4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone
CID 23598538
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 29405685
2,3-dihydroindol-1-yl-(3,5-dimethoxyphenyl)methanone
CID 687165
(3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone
CID 142106724
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 51160617
(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 675985
1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]-N-(3-pyrrol-1-ylpropyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
CID 58879827
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
N,N-diethyl-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 4045730

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate?
The IUPAC name of methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate (CID 23598616) is methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate.
What is the SMILES notation for methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate?
The canonical SMILES for methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate is COC(=O)C1=CC2(CC1)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1C2.
What is the InChIKey of methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate?
The InChIKey is HTDVJBUXUQZZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-30-21-13-19(14-22(31-2)23(21)32-3)24(28)27-12-11-26(10-9-18(16-26)25(29)33-4)15-17-7-5-6-8-20(17)27/h5-8,13-14,16H,9-12,15H2,1-4H3.
What are the key properties of methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate?
methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4,5-trimethoxybenzoyl)spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylate is sourced from PubChem (CID 23598616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).