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

C27H23N3O2 — CID 1253013

IUPAC(3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C27H23N3O2/c1-32-20-13-11-18(12-14-20)26-25-22(15-19(16-24(25)31)17-7-3-2-4-8-17)29-27-28-21-9-5-6-10-23(21)30(26)27/h2-14,19,26H,15-16H2,1H3,(H,28,29)/t19-,26+/m1/s1
InChIKeyRBTBXCAXFKBQSV-BCHFMIIMSA-N
MW421.50 g/mol
LogP5.46
Rot. Bonds3

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

(3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 1253013) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID1253013
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name(3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C27H23N3O2/c1-32-20-13-11-18(12-14-20)26-25-22(15-19(16-24(25)31)17-7-3-2-4-8-17)29-27-28-21-9-5-6-10-23(21)30(26)27/h2-14,19,26H,15-16H2,1H3,(H,28,29)/t19-,26+/m1/s1
InChIKeyRBTBXCAXFKBQSV-BCHFMIIMSA-N
XLogP5.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967
(1-Ethyl-1H-benzoimidazol-2-yl)-(4-methoxy-benzyl)-amine
CID 1087008
1-(4-Methoxy-benzyl)-2-piperazin-1-yl-1H-benzoimidazole
CID 10336265
(1-Allyl-1H-benzoimidazol-2-yl)-(4-methoxy-benzyl)-amine
CID 975441
Ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4894956
3-(4-Methoxyphenyl)-5-propan-2-ylimidazo[1,5-a]quinoxalin-4-one
CID 9884065
1-benzyl-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
CID 12891623
2-(4-Methoxyphenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25116308
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(4''-methoxybiphenyl-4-yl)methanone
CID 44565808
methyl 5-((3-(1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)-2-isopropyl-2-(4-methoxyphenyl)pentanoate
CID 44577816
2-[4-(1-Ethyl-1H-benzoimidazol-2-yl)-piperazin-1-yl]-1-(4-methoxy-phenyl)-ethanone
CID 645045

Frequently Asked Questions

What is the IUPAC name of (3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 1253013) is (3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is RBTBXCAXFKBQSV-BCHFMIIMSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-32-20-13-11-18(12-14-20)26-25-22(15-19(16-24(25)31)17-7-3-2-4-8-17)29-27-28-21-9-5-6-10-23(21)30(26)27/h2-14,19,26H,15-16H2,1H3,(H,28,29)/t19-,26+/m1/s1.
What are the key properties of (3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
(3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 421.50 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S)-12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 1253013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).