2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

C25H31N3O3 — CID 57230882

IUPAC2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C25H31N3O3/c1-25(26,10-8-18-16-27-21-7-5-4-6-19(18)21)11-13-28-12-9-17-14-22(30-2)23(31-3)15-20(17)24(28)29/h4-7,14-16,27H,8-13,26H2,1-3H3
InChIKeyWADHRFZLLQABLO-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.92
Rot. Bonds8

About 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 57230882) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
PubChem CID57230882
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C25H31N3O3/c1-25(26,10-8-18-16-27-21-7-5-4-6-19(18)21)11-13-28-12-9-17-14-22(30-2)23(31-3)15-20(17)24(28)29/h4-7,14-16,27H,8-13,26H2,1-3H3
InChIKeyWADHRFZLLQABLO-UHFFFAOYSA-N
XLogP3.92
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 57313390
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate
CID 67918128
1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-4-(1H-indol-3-yl)butan-2-one
CID 71963940
2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803691
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8786824
2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one
CID 57186592
2-(2-aminoethyl)-7-ethyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 82279753
(2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal
CID 155384957
methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 139399335
[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399324
[(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399331

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one (CID 57230882) is 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCc1c[nH]c3ccccc13)CC2.
What is the InChIKey of 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is WADHRFZLLQABLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-25(26,10-8-18-16-27-21-7-5-4-6-19(18)21)11-13-28-12-9-17-14-22(30-2)23(31-3)15-20(17)24(28)29/h4-7,14-16,27H,8-13,26H2,1-3H3.
What are the key properties of 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 421.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 57230882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).