3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione

C29H29N3O3 — CID 155899884

IUPAC3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione
SMILESCc1ccccc1Cn1c(=O)n(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21
InChIInChI=1S/C29H29N3O3/c1-21-9-2-3-11-23(21)20-32-26-14-7-6-13-25(26)28(34)31(29(32)35)17-8-15-27(33)30-18-16-22-10-4-5-12-24(22)19-30/h2-7,9-14H,8,15-20H2,1H3
InChIKeyCWPNEOAFOCLJLU-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.89
Rot. Bonds6

About 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione

3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione (PubChem CID 155899884) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione
PubChem CID155899884
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione
SMILESCc1ccccc1Cn1c(=O)n(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21
InChIInChI=1S/C29H29N3O3/c1-21-9-2-3-11-23(21)20-32-26-14-7-6-13-25(26)28(34)31(29(32)35)17-8-15-27(33)30-18-16-22-10-4-5-12-24(22)19-30/h2-7,9-14H,8,15-20H2,1H3
InChIKeyCWPNEOAFOCLJLU-UHFFFAOYSA-N
XLogP3.89
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989582
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019258
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione
CID 177076947
N-(2,6-dimethylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide
CID 46247598
1-[(2-fluorophenyl)methyl]-3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]quinazoline-2,4-dione
CID 46247517
3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27841164
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 4156591

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione?
The IUPAC name of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione (CID 155899884) is 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione is Cc1ccccc1Cn1c(=O)n(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21.
What is the InChIKey of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione?
The InChIKey is CWPNEOAFOCLJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-21-9-2-3-11-23(21)20-32-26-14-7-6-13-25(26)28(34)31(29(32)35)17-8-15-27(33)30-18-16-22-10-4-5-12-24(22)19-30/h2-7,9-14H,8,15-20H2,1H3.
What are the key properties of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione?
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione has a molecular weight of 467.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-[(2-methylphenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 155899884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).