3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

C29H40N2O5 — CID 13319937

IUPAC3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESCOc1ccc(CCCCCN(C)CCCN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIInChI=1S/C29H40N2O5/c1-30(14-8-6-7-10-22-11-12-25(33-2)26(18-22)34-3)15-9-16-31-17-13-23-19-27(35-4)28(36-5)20-24(23)21-29(31)32/h11-13,17-20H,6-10,14-16,21H2,1-5H3
InChIKeyZYMUENUYBAJOCC-UHFFFAOYSA-N
MW496.65 g/mol
LogP4.81
Rot. Bonds14

About 3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (PubChem CID 13319937) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is 3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
PubChem CID13319937
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESCOc1ccc(CCCCCN(C)CCCN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIInChI=1S/C29H40N2O5/c1-30(14-8-6-7-10-22-11-12-25(33-2)26(18-22)34-3)15-9-16-31-17-13-23-19-27(35-4)28(36-5)20-24(23)21-29(31)32/h11-13,17-20H,6-10,14-16,21H2,1-5H3
InChIKeyZYMUENUYBAJOCC-UHFFFAOYSA-N
XLogP4.81
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
CID 123825761
3-(3-hydroxypropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 90268326
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
CID 144748292
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 71315294
7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one
CID 67849574
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
5-(3,4-dimethoxyphenyl)-N,N-bis[5-(3,4-dimethoxyphenyl)pentyl]pentan-1-amine
CID 57389908
3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 134409789
3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 71709298
3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one
CID 7343338

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The IUPAC name of 3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (CID 13319937) is 3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.
What is the SMILES notation for 3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The canonical SMILES for 3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is COc1ccc(CCCCCN(C)CCCN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC.
What is the InChIKey of 3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The InChIKey is ZYMUENUYBAJOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-30(14-8-6-7-10-22-11-12-25(33-2)26(18-22)34-3)15-9-16-31-17-13-23-19-27(35-4)28(36-5)20-24(23)21-29(31)32/h11-13,17-20H,6-10,14-16,21H2,1-5H3.
What are the key properties of 3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one has a molecular weight of 496.65 g/mol, XLogP of 4.81, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is sourced from PubChem (CID 13319937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).