3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione

C21H23N3O4 — CID 170392769

IUPAC3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione
SMILESCOc1ccc2c(=O)n(C[C@H](O)CN3CCc4ccccc4C3)c(=O)[nH]c2c1
InChIInChI=1S/C21H23N3O4/c1-28-17-6-7-18-19(10-17)22-21(27)24(20(18)26)13-16(25)12-23-9-8-14-4-2-3-5-15(14)11-23/h2-7,10,16,25H,8-9,11-13H2,1H3,(H,22,27)/t16-/m1/s1
InChIKeyFLLIJXKMLDUCRH-MRXNPFEDSA-N
MW381.43 g/mol
LogP1.12
Rot. Bonds5

About 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione

3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione (PubChem CID 170392769) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione
PubChem CID170392769
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione
SMILESCOc1ccc2c(=O)n(C[C@H](O)CN3CCc4ccccc4C3)c(=O)[nH]c2c1
InChIInChI=1S/C21H23N3O4/c1-28-17-6-7-18-19(10-17)22-21(27)24(20(18)26)13-16(25)12-23-9-8-14-4-2-3-5-15(14)11-23/h2-7,10,16,25H,8-9,11-13H2,1H3,(H,22,27)/t16-/m1/s1
InChIKeyFLLIJXKMLDUCRH-MRXNPFEDSA-N
XLogP1.12
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-quinazoline-2,4-dione
CID 42956978
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione
CID 170392666
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazol-2-one
CID 139513783
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione
CID 177076988
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 152721306
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one
CID 47556817
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one
CID 156756716
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[(4-hydroxyphenyl)methyl]quinazoline-2,4-dione
CID 177076986
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione (CID 170392769) is 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione is COc1ccc2c(=O)n(C[C@H](O)CN3CCc4ccccc4C3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione?
The InChIKey is FLLIJXKMLDUCRH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-17-6-7-18-19(10-17)22-21(27)24(20(18)26)13-16(25)12-23-9-8-14-4-2-3-5-15(14)11-23/h2-7,10,16,25H,8-9,11-13H2,1H3,(H,22,27)/t16-/m1/s1.
What are the key properties of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione?
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione has a molecular weight of 381.43 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170392769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).