(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione

C25H22N4O2 — CID 135881824

IUPAC(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESO=C1C[C@@H](c2ccccc2)Cc2c1cnc1nc(NCCc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C25H22N4O2/c30-21-14-18(17-9-5-2-6-10-17)13-19-20(21)15-27-23-22(19)24(31)29-25(28-23)26-12-11-16-7-3-1-4-8-16/h1-10,15,18H,11-14H2,(H2,26,27,28,29,31)/t18-/m0/s1
InChIKeyMFFVYPKDQODHTR-SFHVURJKSA-N
MW410.48 g/mol
LogP3.89
Rot. Bonds5

About (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione

(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (PubChem CID 135881824) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.

Molecular Properties

Compound Name(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
PubChem CID135881824
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESO=C1C[C@@H](c2ccccc2)Cc2c1cnc1nc(NCCc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C25H22N4O2/c30-21-14-18(17-9-5-2-6-10-17)13-19-20(21)15-27-23-22(19)24(31)29-25(28-23)26-12-11-16-7-3-1-4-8-16/h1-10,15,18H,11-14H2,(H2,26,27,28,29,31)/t18-/m0/s1
InChIKeyMFFVYPKDQODHTR-SFHVURJKSA-N
XLogP3.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione with MolForge

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Related Compounds

(9R)-9-(furan-2-yl)-3-(2-morpholin-4-ylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 136896792
5-(2-chlorophenyl)-2-(2-phenylethylamino)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135630023
(9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135895000
(9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 136827880
(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135904365
(9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135895004
(7R)-2-(benzylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 713042
(7R)-7-(2-chlorophenyl)-2-(2-phenylethylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 7342667
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
(8R)-8-(4-methylphenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 7647629
(8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 7339747
(7R)-7-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-7,8-dihydro-6H-quinazolin-5-one
CID 7342552

Frequently Asked Questions

What is the IUPAC name of (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The IUPAC name of (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (CID 135881824) is (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.
What is the SMILES notation for (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The canonical SMILES for (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is O=C1C[C@@H](c2ccccc2)Cc2c1cnc1nc(NCCc3ccccc3)[nH]c(=O)c21.
What is the InChIKey of (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The InChIKey is MFFVYPKDQODHTR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22N4O2/c30-21-14-18(17-9-5-2-6-10-17)13-19-20(21)15-27-23-22(19)24(31)29-25(28-23)26-12-11-16-7-3-1-4-8-16/h1-10,15,18H,11-14H2,(H2,26,27,28,29,31)/t18-/m0/s1.
What are the key properties of (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione has a molecular weight of 410.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is sourced from PubChem (CID 135881824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).