3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one

C25H28N2O4 — CID 43817042

IUPAC3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
SMILESCOc1cc2c(cc1OC)C(c1cc3ccc(C)cc3[nH]c1=O)N(C(=O)C(C)C)CC2
InChIInChI=1S/C25H28N2O4/c1-14(2)25(29)27-9-8-16-12-21(30-4)22(31-5)13-18(16)23(27)19-11-17-7-6-15(3)10-20(17)26-24(19)28/h6-7,10-14,23H,8-9H2,1-5H3,(H,26,28)
InChIKeyNPVBRWGVRLMIPX-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.98
Rot. Bonds4

About 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one

3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one (PubChem CID 43817042) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
PubChem CID43817042
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one
SMILESCOc1cc2c(cc1OC)C(c1cc3ccc(C)cc3[nH]c1=O)N(C(=O)C(C)C)CC2
InChIInChI=1S/C25H28N2O4/c1-14(2)25(29)27-9-8-16-12-21(30-4)22(31-5)13-18(16)23(27)19-11-17-7-6-15(3)10-20(17)26-24(19)28/h6-7,10-14,23H,8-9H2,1-5H3,(H,26,28)
InChIKeyNPVBRWGVRLMIPX-UHFFFAOYSA-N
XLogP3.98
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one (CID 43817042) is 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one is COc1cc2c(cc1OC)C(c1cc3ccc(C)cc3[nH]c1=O)N(C(=O)C(C)C)CC2.
What is the InChIKey of 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one?
The InChIKey is NPVBRWGVRLMIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-14(2)25(29)27-9-8-16-12-21(30-4)22(31-5)13-18(16)23(27)19-11-17-7-6-15(3)10-20(17)26-24(19)28/h6-7,10-14,23H,8-9H2,1-5H3,(H,26,28).
What are the key properties of 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one?
3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one has a molecular weight of 420.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 43817042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).