(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

C26H22N4O2 — CID 1259086

IUPAC(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccnc2)cc1
InChIInChI=1S/C26H22N4O2/c1-32-19-10-8-16(9-11-19)18-13-21-24(23(31)14-18)25(17-5-4-12-27-15-17)30-22-7-3-2-6-20(22)28-26(30)29-21/h2-12,15,18,25H,13-14H2,1H3,(H,28,29)/t18-,25-/m0/s1
InChIKeyYIPLQGRABSGGMO-BVZFJXPGSA-N
MW422.49 g/mol
LogP4.86
Rot. Bonds3

About (3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 1259086) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID1259086
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccnc2)cc1
InChIInChI=1S/C26H22N4O2/c1-32-19-10-8-16(9-11-19)18-13-21-24(23(31)14-18)25(17-5-4-12-27-15-17)30-22-7-3-2-6-20(22)28-26(30)29-21/h2-12,15,18,25H,13-14H2,1H3,(H,28,29)/t18-,25-/m0/s1
InChIKeyYIPLQGRABSGGMO-BVZFJXPGSA-N
XLogP4.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136909889
(3R,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265612
(3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265618
(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41118005
3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 3877565
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
(12S)-12-(4-methoxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 51459840
(6S,9R)-9-(4-methoxyphenyl)-5-(3-methylbutanoyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1425539

Frequently Asked Questions

What is the IUPAC name of (3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 1259086) is (3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccnc2)cc1.
What is the InChIKey of (3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is YIPLQGRABSGGMO-BVZFJXPGSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-32-19-10-8-16(9-11-19)18-13-21-24(23(31)14-18)25(17-5-4-12-27-15-17)30-22-7-3-2-6-20(22)28-26(30)29-21/h2-12,15,18,25H,13-14H2,1H3,(H,28,29)/t18-,25-/m0/s1.
What are the key properties of (3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 422.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 1259086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).