(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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one

C76H93BrN10O6 — CID 159763815

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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one
SMILESCNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4cc5ccccc5cc4=O)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.O=c1cc2ccccc2c[nH]1
InChIInChI=1S/C36H40N4O3.C27H34BrN3O2.C9H7NO.C4H12N2/c1-26(21-27-14-16-31(17-15-27)40-25-29-10-4-3-9-28(29)23-35(40)42)22-34(41)38-18-7-11-30(24-38)36-37-32-12-5-6-13-33(32)39(36)19-8-20-43-2;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;11-9-5-7-3-1-2-4-8(7)6-10-9;1-5-3-4-6-2/h3-6,9-10,12-17,23,25-26,30H,7-8,11,18-22,24H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-6H,(H,10,11);5-6H,3-4H2,1-2H3/t26-,30-;20-,22-;;/m11../s1
InChIKeyNFFWRZJMBFUGFS-DHMRUCLUSA-N
MW1322.55 g/mol
LogP13.12
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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one (PubChem CID 159763815) has the molecular formula C76H93BrN10O6 and a molecular weight of 1322.55 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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one
PubChem CID159763815
Molecular FormulaC76H93BrN10O6
Molecular Weight1322.55 g/mol
Exact Mass1320.65
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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one
SMILESCNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4cc5ccccc5cc4=O)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.O=c1cc2ccccc2c[nH]1
InChIInChI=1S/C36H40N4O3.C27H34BrN3O2.C9H7NO.C4H12N2/c1-26(21-27-14-16-31(17-15-27)40-25-29-10-4-3-9-28(29)23-35(40)42)22-34(41)38-18-7-11-30(24-38)36-37-32-12-5-6-13-33(32)39(36)19-8-20-43-2;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;11-9-5-7-3-1-2-4-8(7)6-10-9;1-5-3-4-6-2/h3-6,9-10,12-17,23,25-26,30H,7-8,11,18-22,24H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-6H,(H,10,11);5-6H,3-4H2,1-2H3/t26-,30-;20-,22-;;/m11../s1
InChIKeyNFFWRZJMBFUGFS-DHMRUCLUSA-N
XLogP13.12
TPSA173.64 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.55
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one with MolForge

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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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one (CID 159763815) 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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one is CNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4cc5ccccc5cc4=O)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.O=c1cc2ccccc2c[nH]1.
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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one?
The InChIKey is NFFWRZJMBFUGFS-DHMRUCLUSA-N. The full InChI is InChI=1S/C36H40N4O3.C27H34BrN3O2.C9H7NO.C4H12N2/c1-26(21-27-14-16-31(17-15-27)40-25-29-10-4-3-9-28(29)23-35(40)42)22-34(41)38-18-7-11-30(24-38)36-37-32-12-5-6-13-33(32)39(36)19-8-20-43-2;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;11-9-5-7-3-1-2-4-8(7)6-10-9;1-5-3-4-6-2/h3-6,9-10,12-17,23,25-26,30H,7-8,11,18-22,24H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-6H,(H,10,11);5-6H,3-4H2,1-2H3/t26-,30-;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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one has a molecular weight of 1322.55 g/mol, XLogP of 13.12, 22 rotatable bonds, 3 hydrogen bond donors, and 13 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;2H-isoquinolin-3-one;2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]isoquinolin-3-one is sourced from PubChem (CID 159763815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).