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

C29H27N3O — CID 41118005

IUPAC(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCC(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C29H27N3O/c1-18(2)19-12-14-20(15-13-19)22-16-24-27(26(33)17-22)28(21-8-4-3-5-9-21)32-25-11-7-6-10-23(25)30-29(32)31-24/h3-15,18,22,28H,16-17H2,1-2H3,(H,30,31)/t22-,28-/m1/s1
InChIKeyACPGPSJEZKUOPU-SKCUWOTOSA-N
MW433.56 g/mol
LogP6.58
Rot. Bonds3

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

(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 41118005) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is (3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID41118005
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCC(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C29H27N3O/c1-18(2)19-12-14-20(15-13-19)22-16-24-27(26(33)17-22)28(21-8-4-3-5-9-21)32-25-11-7-6-10-23(25)30-29(32)31-24/h3-15,18,22,28H,16-17H2,1-2H3,(H,30,31)/t22-,28-/m1/s1
InChIKeyACPGPSJEZKUOPU-SKCUWOTOSA-N
XLogP6.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4885696
3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4859663
(3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 40983862
(3R,12S)-12-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41117995
(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1259086
3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 3877565
(3R,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265612
(3R,12R)-3-(4-methoxyphenyl)-12-thiophen-2-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 40589585
(3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265618
3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one
CID 4893256
3,12-bis(furan-2-yl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4889231
(12S)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 946316

Frequently Asked Questions

What is the IUPAC name of (3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 41118005) is (3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is CC(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is ACPGPSJEZKUOPU-SKCUWOTOSA-N. The full InChI is InChI=1S/C29H27N3O/c1-18(2)19-12-14-20(15-13-19)22-16-24-27(26(33)17-22)28(21-8-4-3-5-9-21)32-25-11-7-6-10-23(25)30-29(32)31-24/h3-15,18,22,28H,16-17H2,1-2H3,(H,30,31)/t22-,28-/m1/s1.
What are the key properties of (3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 433.56 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 41118005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).