(11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione

C23H26N2O4 — CID 92690189

IUPAC(11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
SMILESCCOc1cc2c(cc1OCC)[C@H]1CC(=O)N(c3cccc(C)c3)C(=O)N1CC2
InChIInChI=1S/C23H26N2O4/c1-4-28-20-12-16-9-10-24-19(18(16)13-21(20)29-5-2)14-22(26)25(23(24)27)17-8-6-7-15(3)11-17/h6-8,11-13,19H,4-5,9-10,14H2,1-3H3/t19-/m1/s1
InChIKeyWTGVQVXORSKILH-LJQANCHMSA-N
MW394.47 g/mol
LogP4.25
Rot. Bonds5

About (11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione

(11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione (PubChem CID 92690189) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione.

Molecular Properties

Compound Name(11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
PubChem CID92690189
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
SMILESCCOc1cc2c(cc1OCC)[C@H]1CC(=O)N(c3cccc(C)c3)C(=O)N1CC2
InChIInChI=1S/C23H26N2O4/c1-4-28-20-12-16-9-10-24-19(18(16)13-21(20)29-5-2)14-22(26)25(23(24)27)17-8-6-7-15(3)11-17/h6-8,11-13,19H,4-5,9-10,14H2,1-3H3/t19-/m1/s1
InChIKeyWTGVQVXORSKILH-LJQANCHMSA-N
XLogP4.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The IUPAC name of (11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione (CID 92690189) is (11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione.
What is the SMILES notation for (11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The canonical SMILES for (11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione is CCOc1cc2c(cc1OCC)[C@H]1CC(=O)N(c3cccc(C)c3)C(=O)N1CC2.
What is the InChIKey of (11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The InChIKey is WTGVQVXORSKILH-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-28-20-12-16-9-10-24-19(18(16)13-21(20)29-5-2)14-22(26)25(23(24)27)17-8-6-7-15(3)11-17/h6-8,11-13,19H,4-5,9-10,14H2,1-3H3/t19-/m1/s1.
What are the key properties of (11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
(11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione has a molecular weight of 394.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-9,10-diethoxy-3-(3-methylphenyl)-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione is sourced from PubChem (CID 92690189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).