3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione

C24H31N3O3 — CID 170591272

IUPAC3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione
SMILESCC(C)Cn1c(=O)n(C[C@@H](O)CN2CCC3=CCCC=C3C2)c(=O)c2ccccc21
InChIInChI=1S/C24H31N3O3/c1-17(2)13-26-22-10-6-5-9-21(22)23(29)27(24(26)30)16-20(28)15-25-12-11-18-7-3-4-8-19(18)14-25/h5-10,17,20,28H,3-4,11-16H2,1-2H3/t20-/m0/s1
InChIKeyHLDZCSPXMVQWKE-FQEVSTJZSA-N
MW409.53 g/mol
LogP2.53
Rot. Bonds6

About 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione

3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione (PubChem CID 170591272) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione
PubChem CID170591272
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione
SMILESCC(C)Cn1c(=O)n(C[C@@H](O)CN2CCC3=CCCC=C3C2)c(=O)c2ccccc21
InChIInChI=1S/C24H31N3O3/c1-17(2)13-26-22-10-6-5-9-21(22)23(29)27(24(26)30)16-20(28)15-25-12-11-18-7-3-4-8-19(18)14-25/h5-10,17,20,28H,3-4,11-16H2,1-2H3/t20-/m0/s1
InChIKeyHLDZCSPXMVQWKE-FQEVSTJZSA-N
XLogP2.53
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

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
1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;3-(3-methylbutyl)-1-(2-methylpropyl)quinazoline-2,4-dione
CID 161337355
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione
CID 177076988
1-(2-methylpropyl)-3-(2-morpholin-4-ylethyl)quinazoline-2,4-dione
CID 46223528
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione
CID 177076947
1-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 39984194
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-ethyl-1-(3-methylbutyl)quinazoline-2,4-dione
CID 17132362
N-cyclohexyl-2-[3-(2-methylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030701
10-(2-methylpropyl)acridin-9-one
CID 59742563

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione?
The IUPAC name of 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione (CID 170591272) is 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione.
What is the SMILES notation for 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione?
The canonical SMILES for 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione is CC(C)Cn1c(=O)n(C[C@@H](O)CN2CCC3=CCCC=C3C2)c(=O)c2ccccc21.
What is the InChIKey of 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione?
The InChIKey is HLDZCSPXMVQWKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(2)13-26-22-10-6-5-9-21(22)23(29)27(24(26)30)16-20(28)15-25-12-11-18-7-3-4-8-19(18)14-25/h5-10,17,20,28H,3-4,11-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione?
3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione has a molecular weight of 409.53 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione is sourced from PubChem (CID 170591272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).