(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one

C66H93BrN10O6 — CID 157406148

IUPAC(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one
SMILESCNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(N4CCCC4=O)cc3)C2)nc2ccccc21.O=C1CCCN1
InChIInChI=1S/C31H40N4O3.C27H34BrN3O2.C4H12N2.C4H7NO/c1-23(20-24-12-14-26(15-13-24)34-17-6-11-29(34)36)21-30(37)33-16-5-8-25(22-33)31-32-27-9-3-4-10-28(27)35(31)18-7-19-38-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-5-3-4-6-2;6-4-2-1-3-5-4/h3-4,9-10,12-15,23,25H,5-8,11,16-22H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;5-6H,3-4H2,1-2H3;1-3H2,(H,5,6)/t23-,25-;20-,22-;;/m11../s1
InChIKeyBNSVTKFQYZCHDX-YRYXEJONSA-N
MW1202.44 g/mol
LogP10.31
Rot. Bonds22

About (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one (PubChem CID 157406148) has the molecular formula C66H93BrN10O6 and a molecular weight of 1202.44 g/mol. Its IUPAC name is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one
PubChem CID157406148
Molecular FormulaC66H93BrN10O6
Molecular Weight1202.44 g/mol
Exact Mass1200.65
IUPAC Name(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one
SMILESCNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(N4CCCC4=O)cc3)C2)nc2ccccc21.O=C1CCCN1
InChIInChI=1S/C31H40N4O3.C27H34BrN3O2.C4H12N2.C4H7NO/c1-23(20-24-12-14-26(15-13-24)34-17-6-11-29(34)36)21-30(37)33-16-5-8-25(22-33)31-32-27-9-3-4-10-28(27)35(31)18-7-19-38-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-5-3-4-6-2;6-4-2-1-3-5-4/h3-4,9-10,12-15,23,25H,5-8,11,16-22H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;5-6H,3-4H2,1-2H3;1-3H2,(H,5,6)/t23-,25-;20-,22-;;/m11../s1
InChIKeyBNSVTKFQYZCHDX-YRYXEJONSA-N
XLogP10.31
TPSA168.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.44
LogP ≤ 510.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one with MolForge

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Related Compounds

N-[[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-N'-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide
CID 52913445
N-[[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-N'-[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide
CID 56671937
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide
CID 90469228
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]dodecanediamide
CID 145969529
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tetradecanediamide
CID 145969737
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]decanediamide
CID 145969754
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]octanediamide
CID 145970233
7-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
CID 66791590
4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
CID 66791591
6-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
CID 66791593
5-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
CID 66791648
[2-(4-fluorophenyl)-3-[4-[[(5R)-5-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]pyrrolidin-3-yl]methyl]anilino]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 144120503

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one?
The IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one (CID 157406148) is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one.
What is the SMILES notation for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one?
The canonical SMILES for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one is CNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(N4CCCC4=O)cc3)C2)nc2ccccc21.O=C1CCCN1.
What is the InChIKey of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one?
The InChIKey is BNSVTKFQYZCHDX-YRYXEJONSA-N. The full InChI is InChI=1S/C31H40N4O3.C27H34BrN3O2.C4H12N2.C4H7NO/c1-23(20-24-12-14-26(15-13-24)34-17-6-11-29(34)36)21-30(37)33-16-5-8-25(22-33)31-32-27-9-3-4-10-28(27)35(31)18-7-19-38-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-5-3-4-6-2;6-4-2-1-3-5-4/h3-4,9-10,12-15,23,25H,5-8,11,16-22H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;5-6H,3-4H2,1-2H3;1-3H2,(H,5,6)/t23-,25-;20-,22-;;/m11../s1.
What are the key properties of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one?
(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one has a molecular weight of 1202.44 g/mol, XLogP of 10.31, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrolidin-2-one;pyrrolidin-2-one is sourced from PubChem (CID 157406148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).