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

C22H23ClN2O4 — CID 92715467

IUPAC(11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
SMILESCCOc1cc2c(cc1OCC)[C@H]1CC(=O)N(c3ccc(Cl)cc3)C(=O)N1CC2
InChIInChI=1S/C22H23ClN2O4/c1-3-28-19-11-14-9-10-24-18(17(14)12-20(19)29-4-2)13-21(26)25(22(24)27)16-7-5-15(23)6-8-16/h5-8,11-12,18H,3-4,9-10,13H2,1-2H3/t18-/m1/s1
InChIKeyZBWCNVOHNOTNPK-GOSISDBHSA-N
MW414.89 g/mol
LogP4.59
Rot. Bonds5

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

(11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione (PubChem CID 92715467) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione.

Molecular Properties

Compound Name(11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
PubChem CID92715467
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
SMILESCCOc1cc2c(cc1OCC)[C@H]1CC(=O)N(c3ccc(Cl)cc3)C(=O)N1CC2
InChIInChI=1S/C22H23ClN2O4/c1-3-28-19-11-14-9-10-24-18(17(14)12-20(19)29-4-2)13-21(26)25(22(24)27)16-7-5-15(23)6-8-16/h5-8,11-12,18H,3-4,9-10,13H2,1-2H3/t18-/m1/s1
InChIKeyZBWCNVOHNOTNPK-GOSISDBHSA-N
XLogP4.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The IUPAC name of (11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione (CID 92715467) is (11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione.
What is the SMILES notation for (11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The canonical SMILES for (11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione is CCOc1cc2c(cc1OCC)[C@H]1CC(=O)N(c3ccc(Cl)cc3)C(=O)N1CC2.
What is the InChIKey of (11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
The InChIKey is ZBWCNVOHNOTNPK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-3-28-19-11-14-9-10-24-18(17(14)12-20(19)29-4-2)13-21(26)25(22(24)27)16-7-5-15(23)6-8-16/h5-8,11-12,18H,3-4,9-10,13H2,1-2H3/t18-/m1/s1.
What are the key properties of (11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione?
(11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione has a molecular weight of 414.89 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-3-(4-chlorophenyl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione is sourced from PubChem (CID 92715467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).