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

C24H28N2O4 — CID 92715468

IUPAC(11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
SMILESCCOc1cc2c(cc1OCC)[C@@H]1CC(=O)N(c3ccc(C)c(C)c3)C(=O)N1CC2
InChIInChI=1S/C24H28N2O4/c1-5-29-21-12-17-9-10-25-20(19(17)13-22(21)30-6-2)14-23(27)26(24(25)28)18-8-7-15(3)16(4)11-18/h7-8,11-13,20H,5-6,9-10,14H2,1-4H3/t20-/m0/s1
InChIKeyQLZYZCBJKOUKKV-FQEVSTJZSA-N
MW408.50 g/mol
LogP4.56
Rot. Bonds5

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

(11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione (PubChem CID 92715468) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione.

Molecular Properties

Compound Name(11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
PubChem CID92715468
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
SMILESCCOc1cc2c(cc1OCC)[C@@H]1CC(=O)N(c3ccc(C)c(C)c3)C(=O)N1CC2
InChIInChI=1S/C24H28N2O4/c1-5-29-21-12-17-9-10-25-20(19(17)13-22(21)30-6-2)14-23(27)26(24(25)28)18-8-7-15(3)16(4)11-18/h7-8,11-13,20H,5-6,9-10,14H2,1-4H3/t20-/m0/s1
InChIKeyQLZYZCBJKOUKKV-FQEVSTJZSA-N
XLogP4.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The IUPAC name of (11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione (CID 92715468) is (11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione.
What is the SMILES notation for (11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The canonical SMILES for (11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione is CCOc1cc2c(cc1OCC)[C@@H]1CC(=O)N(c3ccc(C)c(C)c3)C(=O)N1CC2.
What is the InChIKey of (11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The InChIKey is QLZYZCBJKOUKKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-5-29-21-12-17-9-10-25-20(19(17)13-22(21)30-6-2)14-23(27)26(24(25)28)18-8-7-15(3)16(4)11-18/h7-8,11-13,20H,5-6,9-10,14H2,1-4H3/t20-/m0/s1.
What are the key properties of (11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
(11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione has a molecular weight of 408.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-3-(3,4-dimethylphenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione is sourced from PubChem (CID 92715468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).