3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

C31H31N3O3 — CID 4859663

IUPAC3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2nc4ccccc4n2C3c2ccc(C(C)C)cc2)c(OC)c1
InChIInChI=1S/C31H31N3O3/c1-18(2)19-9-11-20(12-10-19)30-29-25(33-31-32-24-7-5-6-8-26(24)34(30)31)15-21(16-27(29)35)23-14-13-22(36-3)17-28(23)37-4/h5-14,17-18,21,30H,15-16H2,1-4H3,(H,32,33)
InChIKeyWAYNWGPGXFURPR-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.59
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 4859663) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID4859663
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2nc4ccccc4n2C3c2ccc(C(C)C)cc2)c(OC)c1
InChIInChI=1S/C31H31N3O3/c1-18(2)19-9-11-20(12-10-19)30-29-25(33-31-32-24-7-5-6-8-26(24)34(30)31)15-21(16-27(29)35)23-14-13-22(36-3)17-28(23)37-4/h5-14,17-18,21,30H,15-16H2,1-4H3,(H,32,33)
InChIKeyWAYNWGPGXFURPR-UHFFFAOYSA-N
XLogP6.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41118005
6-(2,4-dimethoxyphenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160613
(3R,12S)-12-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41117995
(3R,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265612
3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 3877565
(3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265618
(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1259086
(3R,12R)-3-(4-methoxyphenyl)-12-thiophen-2-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 40589585
(6S,9S)-6-(2,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611472
(12S)-12-(4-methoxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 51459840
12-(1H-indol-3-yl)-3-(2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 18884616
3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4885696

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 4859663) is 3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2nc4ccccc4n2C3c2ccc(C(C)C)cc2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is WAYNWGPGXFURPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-18(2)19-9-11-20(12-10-19)30-29-25(33-31-32-24-7-5-6-8-26(24)34(30)31)15-21(16-27(29)35)23-14-13-22(36-3)17-28(23)37-4/h5-14,17-18,21,30H,15-16H2,1-4H3,(H,32,33).
What are the key properties of 3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 493.61 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 4859663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).