(11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione

C23H24N2O6 — CID 92715485

IUPAC(11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
SMILESCCOc1cc2c(cc1OCC)[C@H]1CC(=O)N(c3ccc4c(c3)OCO4)C(=O)N1CC2
InChIInChI=1S/C23H24N2O6/c1-3-28-19-9-14-7-8-24-17(16(14)11-21(19)29-4-2)12-22(26)25(23(24)27)15-5-6-18-20(10-15)31-13-30-18/h5-6,9-11,17H,3-4,7-8,12-13H2,1-2H3/t17-/m1/s1
InChIKeyHMKLWMPPRBJFHT-QGZVFWFLSA-N
MW424.45 g/mol
LogP3.67
Rot. Bonds5

About (11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione

(11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione (PubChem CID 92715485) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione.

Molecular Properties

Compound Name(11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
PubChem CID92715485
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
SMILESCCOc1cc2c(cc1OCC)[C@H]1CC(=O)N(c3ccc4c(c3)OCO4)C(=O)N1CC2
InChIInChI=1S/C23H24N2O6/c1-3-28-19-9-14-7-8-24-17(16(14)11-21(19)29-4-2)12-22(26)25(23(24)27)15-5-6-18-20(10-15)31-13-30-18/h5-6,9-11,17H,3-4,7-8,12-13H2,1-2H3/t17-/m1/s1
InChIKeyHMKLWMPPRBJFHT-QGZVFWFLSA-N
XLogP3.67
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The IUPAC name of (11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione (CID 92715485) is (11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione.
What is the SMILES notation for (11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The canonical SMILES for (11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione is CCOc1cc2c(cc1OCC)[C@H]1CC(=O)N(c3ccc4c(c3)OCO4)C(=O)N1CC2.
What is the InChIKey of (11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The InChIKey is HMKLWMPPRBJFHT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-3-28-19-9-14-7-8-24-17(16(14)11-21(19)29-4-2)12-22(26)25(23(24)27)15-5-6-18-20(10-15)31-13-30-18/h5-6,9-11,17H,3-4,7-8,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
(11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione has a molecular weight of 424.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione is sourced from PubChem (CID 92715485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).