3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione

C27H27N3O4 — CID 177076988

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione
SMILESCOc1ccc(-n2c(=O)n(CC(O)CN3CCc4ccccc4C3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C27H27N3O4/c1-34-23-12-10-21(11-13-23)30-25-9-5-4-8-24(25)26(32)29(27(30)33)18-22(31)17-28-15-14-19-6-2-3-7-20(19)16-28/h2-13,22,31H,14-18H2,1H3
InChIKeyAAWNHQPAGOBHFV-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.58
Rot. Bonds6

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione (PubChem CID 177076988) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione
PubChem CID177076988
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione
SMILESCOc1ccc(-n2c(=O)n(CC(O)CN3CCc4ccccc4C3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C27H27N3O4/c1-34-23-12-10-21(11-13-23)30-25-9-5-4-8-24(25)26(32)29(27(30)33)18-22(31)17-28-15-14-19-6-2-3-7-20(19)16-28/h2-13,22,31H,14-18H2,1H3
InChIKeyAAWNHQPAGOBHFV-UHFFFAOYSA-N
XLogP2.58
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione with MolForge

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Related Compounds

3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione
CID 170392769
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[(4-hydroxyphenyl)methyl]quinazoline-2,4-dione
CID 177076986
1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione
CID 177076987
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one
CID 47556817
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-quinazoline-2,4-dione
CID 42956978
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione
CID 177076947
3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione
CID 170591272
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazol-2-one
CID 139513783
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one
CID 156756716
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 131971604
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide
CID 42810869

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione (CID 177076988) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione is COc1ccc(-n2c(=O)n(CC(O)CN3CCc4ccccc4C3)c(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione?
The InChIKey is AAWNHQPAGOBHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-34-23-12-10-21(11-13-23)30-25-9-5-4-8-24(25)26(32)29(27(30)33)18-22(31)17-28-15-14-19-6-2-3-7-20(19)16-28/h2-13,22,31H,14-18H2,1H3.
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione?
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione has a molecular weight of 457.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione is sourced from PubChem (CID 177076988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).