(6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one

C26H22BrCl2N3O2 — CID 91933260

IUPAC(6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one
SMILESCN(Cc1cccc(-c2ccc(Br)cc2)c1)[C@H]1Cc2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)n2C1
InChIInChI=1S/C26H22BrCl2N3O2/c1-30(14-16-3-2-4-18(9-16)17-5-7-19(27)8-6-17)23-13-24-25(33)32(26(34)31(24)15-23)22-11-20(28)10-21(29)12-22/h2-12,23,33H,13-15H2,1H3/t23-/m0/s1
InChIKeyZKHIBSNIRIACQF-QHCPKHFHSA-N
MW559.29 g/mol
LogP6.14
Rot. Bonds5

About (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one

(6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 91933260) has the molecular formula C26H22BrCl2N3O2 and a molecular weight of 559.29 g/mol. Its IUPAC name is (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID91933260
Molecular FormulaC26H22BrCl2N3O2
Molecular Weight559.29 g/mol
Exact Mass557.03
IUPAC Name(6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one
SMILESCN(Cc1cccc(-c2ccc(Br)cc2)c1)[C@H]1Cc2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)n2C1
InChIInChI=1S/C26H22BrCl2N3O2/c1-30(14-16-3-2-4-18(9-16)17-5-7-19(27)8-6-17)23-13-24-25(33)32(26(34)31(24)15-23)22-11-20(28)10-21(29)12-22/h2-12,23,33H,13-15H2,1H3/t23-/m0/s1
InChIKeyZKHIBSNIRIACQF-QHCPKHFHSA-N
XLogP6.14
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.29
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one (CID 91933260) is (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one is CN(Cc1cccc(-c2ccc(Br)cc2)c1)[C@H]1Cc2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)n2C1.
What is the InChIKey of (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is ZKHIBSNIRIACQF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22BrCl2N3O2/c1-30(14-16-3-2-4-18(9-16)17-5-7-19(27)8-6-17)23-13-24-25(33)32(26(34)31(24)15-23)22-11-20(28)10-21(29)12-22/h2-12,23,33H,13-15H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one?
(6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 559.29 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[3-(4-bromophenyl)phenyl]methyl-methylamino]-2-(3,5-dichlorophenyl)-1-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 91933260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).