(1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C42H38BrN9O — CID 158802290

IUPAC(1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESBrc1ccc2nc3n(c2c1)[C@@H](c1ccccc1)CC3.O=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5c4)[C@@H](c4ccccc4)CC6)cn3)CCN12
InChIInChI=1S/C26H25N7O.C16H13BrN2/c34-26-29-15-20-16-31(10-11-32(20)26)25-27-13-19(14-28-25)18-6-7-21-23(12-18)33-22(8-9-24(33)30-21)17-4-2-1-3-5-17;17-12-6-7-13-15(10-12)19-14(8-9-16(19)18-13)11-4-2-1-3-5-11/h1-7,12-14,20,22H,8-11,15-16H2,(H,29,34);1-7,10,14H,8-9H2/t20?,22-;14-/m11/s1
InChIKeyITQGIAWOCQVOFI-LGIKRDFHSA-N
MW764.73 g/mol
LogP7.58
Rot. Bonds4

About (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 158802290) has the molecular formula C42H38BrN9O and a molecular weight of 764.73 g/mol. Its IUPAC name is (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID158802290
Molecular FormulaC42H38BrN9O
Molecular Weight764.73 g/mol
Exact Mass763.24
IUPAC Name(1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESBrc1ccc2nc3n(c2c1)[C@@H](c1ccccc1)CC3.O=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5c4)[C@@H](c4ccccc4)CC6)cn3)CCN12
InChIInChI=1S/C26H25N7O.C16H13BrN2/c34-26-29-15-20-16-31(10-11-32(20)26)25-27-13-19(14-28-25)18-6-7-21-23(12-18)33-22(8-9-24(33)30-21)17-4-2-1-3-5-17;17-12-6-7-13-15(10-12)19-14(8-9-16(19)18-13)11-4-2-1-3-5-11/h1-7,12-14,20,22H,8-11,15-16H2,(H,29,34);1-7,10,14H,8-9H2/t20?,22-;14-/m11/s1
InChIKeyITQGIAWOCQVOFI-LGIKRDFHSA-N
XLogP7.58
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.73
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8aR)-7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122621785
7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122621920
(8aS)-7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122621932
15-Imidazo[1,2-a]pyridin-6-yl-5-[6-(7,11,18-triazatetracyclo[9.7.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl)imidazo[1,2-a]pyridin-1-ium-1-yl]-7,11,18-triazatetracyclo[9.7.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraene
CID 123570150
5-(2-Phenylpyrimidin-5-yl)-2-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140948081
10-[3-(4-Phenylphenyl)phenyl]-14-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-1,5,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaene
CID 140948104
15-Imidazo[1,2-a]pyridin-6-yl-7,11,18-triazatetracyclo[9.7.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraene
CID 144152834
5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
CID 145172010
(8aS)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
CID 157137270
(8aR)-7-(5-bromopyrimidin-2-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aR)-7-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(3R)-11-bromo-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
CID 157137271
4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine;4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine;4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine;4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
CID 157377340
5-bromo-3-(1-cyclopropylethyl)-1H-benzimidazol-2-one;4-bromo-2-(2-cyclopropylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-cyclopropylethanamine;bis(3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1H-benzimidazol-2-one)
CID 157503412

Frequently Asked Questions

What is the IUPAC name of (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 158802290) is (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Brc1ccc2nc3n(c2c1)[C@@H](c1ccccc1)CC3.O=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5c4)[C@@H](c4ccccc4)CC6)cn3)CCN12.
What is the InChIKey of (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is ITQGIAWOCQVOFI-LGIKRDFHSA-N. The full InChI is InChI=1S/C26H25N7O.C16H13BrN2/c34-26-29-15-20-16-31(10-11-32(20)26)25-27-13-19(14-28-25)18-6-7-21-23(12-18)33-22(8-9-24(33)30-21)17-4-2-1-3-5-17;17-12-6-7-13-15(10-12)19-14(8-9-16(19)18-13)11-4-2-1-3-5-11/h1-7,12-14,20,22H,8-11,15-16H2,(H,29,34);1-7,10,14H,8-9H2/t20?,22-;14-/m11/s1.
What are the key properties of (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 764.73 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-bromo-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;7-[5-[(1R)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 158802290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).