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

C21H19ClN4O3 — CID 135904365

IUPAC(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESO=C1C[C@H](c2ccc(Cl)cc2)Cc2c1cnc1nc(N3CCOCC3)[nH]c(=O)c21
InChIInChI=1S/C21H19ClN4O3/c22-14-3-1-12(2-4-14)13-9-15-16(17(27)10-13)11-23-19-18(15)20(28)25-21(24-19)26-5-7-29-8-6-26/h1-4,11,13H,5-10H2,(H,23,24,25,28)/t13-/m1/s1
InChIKeySDEDFVDMQOBSRW-CYBMUJFWSA-N
MW410.86 g/mol
LogP2.72
Rot. Bonds2

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

(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (PubChem CID 135904365) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is (9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.

Molecular Properties

Compound Name(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
PubChem CID135904365
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESO=C1C[C@H](c2ccc(Cl)cc2)Cc2c1cnc1nc(N3CCOCC3)[nH]c(=O)c21
InChIInChI=1S/C21H19ClN4O3/c22-14-3-1-12(2-4-14)13-9-15-16(17(27)10-13)11-23-19-18(15)20(28)25-21(24-19)26-5-7-29-8-6-26/h1-4,11,13H,5-10H2,(H,23,24,25,28)/t13-/m1/s1
InChIKeySDEDFVDMQOBSRW-CYBMUJFWSA-N
XLogP2.72
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-methyl-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135646723
(9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135895000
(9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135894999
(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135881824
(9R)-9-(furan-2-yl)-3-(2-morpholin-4-ylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 136896792
(9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135928164
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
(7R)-7-(3-chlorophenyl)-2-morpholin-4-yl-7,8-dihydro-6H-quinazolin-5-one
CID 7174856
(7R)-7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 42570579
(5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135937762
5-(1,3-benzodioxol-5-yl)-2-morpholin-4-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135645683
(9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135895004

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The IUPAC name of (9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (CID 135904365) is (9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.
What is the SMILES notation for (9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The canonical SMILES for (9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is O=C1C[C@H](c2ccc(Cl)cc2)Cc2c1cnc1nc(N3CCOCC3)[nH]c(=O)c21.
What is the InChIKey of (9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The InChIKey is SDEDFVDMQOBSRW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c22-14-3-1-12(2-4-14)13-9-15-16(17(27)10-13)11-23-19-18(15)20(28)25-21(24-19)26-5-7-29-8-6-26/h1-4,11,13H,5-10H2,(H,23,24,25,28)/t13-/m1/s1.
What are the key properties of (9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione has a molecular weight of 410.86 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is sourced from PubChem (CID 135904365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).