(9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione

C18H16N4O3 — CID 135894999

IUPAC(9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESCOc1ccc([C@H]2CC(=O)c3cnc4nc(N)[nH]c(=O)c4c3C2)cc1
InChIInChI=1S/C18H16N4O3/c1-25-11-4-2-9(3-5-11)10-6-12-13(14(23)7-10)8-20-16-15(12)17(24)22-18(19)21-16/h2-5,8,10H,6-7H2,1H3,(H3,19,20,21,22,24)/t10-/m1/s1
InChIKeyINYWUFXOGMBCSE-SNVBAGLBSA-N
MW336.35 g/mol
LogP1.82
Rot. Bonds2

About (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione

(9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (PubChem CID 135894999) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.

Molecular Properties

Compound Name(9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
PubChem CID135894999
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESCOc1ccc([C@H]2CC(=O)c3cnc4nc(N)[nH]c(=O)c4c3C2)cc1
InChIInChI=1S/C18H16N4O3/c1-25-11-4-2-9(3-5-11)10-6-12-13(14(23)7-10)8-20-16-15(12)17(24)22-18(19)21-16/h2-5,8,10H,6-7H2,1H3,(H3,19,20,21,22,24)/t10-/m1/s1
InChIKeyINYWUFXOGMBCSE-SNVBAGLBSA-N
XLogP1.82
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione with MolForge

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Related Compounds

(9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135895000
(9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135895004
(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135881824
(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135904365
(6R)-6-(4-methoxyphenyl)-1,5,6,7-tetrahydroindazol-4-one
CID 7306559
9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
CID 43854578
N-[7-(4-methoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
CID 3139680
(7R)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 98216835
(9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 136827880
(7R)-7-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-7,8-dihydro-6H-quinazolin-5-one
CID 7342552
(7R)-2-(4-methoxyanilino)-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 1415093
4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
CID 43854566

Frequently Asked Questions

What is the IUPAC name of (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The IUPAC name of (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (CID 135894999) is (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.
What is the SMILES notation for (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The canonical SMILES for (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is COc1ccc([C@H]2CC(=O)c3cnc4nc(N)[nH]c(=O)c4c3C2)cc1.
What is the InChIKey of (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The InChIKey is INYWUFXOGMBCSE-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-25-11-4-2-9(3-5-11)10-6-12-13(14(23)7-10)8-20-16-15(12)17(24)22-18(19)21-16/h2-5,8,10H,6-7H2,1H3,(H3,19,20,21,22,24)/t10-/m1/s1.
What are the key properties of (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
(9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione has a molecular weight of 336.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is sourced from PubChem (CID 135894999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).