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

C24H20N4O4 — CID 136827880

IUPAC(9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESCOc1ccccc1Nc1nc2ncc3c(c2c(=O)[nH]1)C[C@@H](c1ccccc1O)CC3=O
InChIInChI=1S/C24H20N4O4/c1-32-20-9-5-3-7-17(20)26-24-27-22-21(23(31)28-24)15-10-13(11-19(30)16(15)12-25-22)14-6-2-4-8-18(14)29/h2-9,12-13,29H,10-11H2,1H3,(H2,25,26,27,28,31)/t13-/m1/s1
InChIKeyXXOYFPRYCSAEGB-CYBMUJFWSA-N
MW428.45 g/mol
LogP3.69
Rot. Bonds4

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

(9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (PubChem CID 136827880) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.

Molecular Properties

Compound Name(9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
PubChem CID136827880
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name(9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESCOc1ccccc1Nc1nc2ncc3c(c2c(=O)[nH]1)C[C@@H](c1ccccc1O)CC3=O
InChIInChI=1S/C24H20N4O4/c1-32-20-9-5-3-7-17(20)26-24-27-22-21(23(31)28-24)15-10-13(11-19(30)16(15)12-25-22)14-6-2-4-8-18(14)29/h2-9,12-13,29H,10-11H2,1H3,(H2,25,26,27,28,31)/t13-/m1/s1
InChIKeyXXOYFPRYCSAEGB-CYBMUJFWSA-N
XLogP3.69
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate
CID 136827887
(9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135895004
(9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135894999
(7S)-7-(4-fluorophenyl)-2-(2-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 41286955
(5S)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876602
2-(2-methoxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965781
9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
CID 43854578
(6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135552899
(5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876598
7-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 16584968
(5S)-2-(2-methoxyanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876546
(5R)-N-(2-ethylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876522

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The IUPAC name of (9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (CID 136827880) is (9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.
What is the SMILES notation for (9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The canonical SMILES for (9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is COc1ccccc1Nc1nc2ncc3c(c2c(=O)[nH]1)C[C@@H](c1ccccc1O)CC3=O.
What is the InChIKey of (9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The InChIKey is XXOYFPRYCSAEGB-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-32-20-9-5-3-7-17(20)26-24-27-22-21(23(31)28-24)15-10-13(11-19(30)16(15)12-25-22)14-6-2-4-8-18(14)29/h2-9,12-13,29H,10-11H2,1H3,(H2,25,26,27,28,31)/t13-/m1/s1.
What are the key properties of (9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
(9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione has a molecular weight of 428.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is sourced from PubChem (CID 136827880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).