(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane

C69H92BBrN10O6 — CID 160985399

IUPAC(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane
SMILESC.CN(C)c1ccc(B(O)O)cn1.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(N(C)C)nc4)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21
InChIInChI=1S/C34H43N5O2.C27H34BrN3O2.C7H11BN2O2.CH4/c1-25(21-26-12-14-27(15-13-26)28-16-17-32(35-23-28)37(2)3)22-33(40)38-18-7-9-29(24-38)34-36-30-10-5-6-11-31(30)39(34)19-8-20-41-4;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;1-10(2)7-4-3-6(5-9-7)8(11)12;/h5-6,10-17,23,25,29H,7-9,18-22,24H2,1-4H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;3-5,11-12H,1-2H3;1H4/t25-,29-;20-,22-;;/m11../s1
InChIKeyTTXDGZGMOSZGSY-PSVJCGCCSA-N
MW1248.27 g/mol
LogP11.45
Rot. Bonds22

About (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane (PubChem CID 160985399) has the molecular formula C69H92BBrN10O6 and a molecular weight of 1248.27 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;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane.

Molecular Properties

Compound Name(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane
PubChem CID160985399
Molecular FormulaC69H92BBrN10O6
Molecular Weight1248.27 g/mol
Exact Mass1246.65
IUPAC Name(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane
SMILESC.CN(C)c1ccc(B(O)O)cn1.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(N(C)C)nc4)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21
InChIInChI=1S/C34H43N5O2.C27H34BrN3O2.C7H11BN2O2.CH4/c1-25(21-26-12-14-27(15-13-26)28-16-17-32(35-23-28)37(2)3)22-33(40)38-18-7-9-29(24-38)34-36-30-10-5-6-11-31(30)39(34)19-8-20-41-4;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;1-10(2)7-4-3-6(5-9-7)8(11)12;/h5-6,10-17,23,25,29H,7-9,18-22,24H2,1-4H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;3-5,11-12H,1-2H3;1H4/t25-,29-;20-,22-;;/m11../s1
InChIKeyTTXDGZGMOSZGSY-PSVJCGCCSA-N
XLogP11.45
TPSA167.44 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.27
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-[4-(2-fluoro-4-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66791568
(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66791764
(3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 56933234
tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 66784441
3-Amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784629
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid
CID 66785412
(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66791522
(3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66791537
(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one
CID 66791857
Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate
CID 118619713
2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline
CID 157104955
(3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one
CID 157225711

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;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?
The IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane (CID 160985399) is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane.
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;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?
The canonical SMILES for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane is C.CN(C)c1ccc(B(O)O)cn1.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(N(C)C)nc4)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.
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;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?
The InChIKey is TTXDGZGMOSZGSY-PSVJCGCCSA-N. The full InChI is InChI=1S/C34H43N5O2.C27H34BrN3O2.C7H11BN2O2.CH4/c1-25(21-26-12-14-27(15-13-26)28-16-17-32(35-23-28)37(2)3)22-33(40)38-18-7-9-29(24-38)34-36-30-10-5-6-11-31(30)39(34)19-8-20-41-4;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;1-10(2)7-4-3-6(5-9-7)8(11)12;/h5-6,10-17,23,25,29H,7-9,18-22,24H2,1-4H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;3-5,11-12H,1-2H3;1H4/t25-,29-;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;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane?
(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane has a molecular weight of 1248.27 g/mol, XLogP of 11.45, 22 rotatable bonds, 2 hydrogen bond donors, and 14 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;[6-(dimethylamino)-3-pyridinyl]boronic acid;(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;methane is sourced from PubChem (CID 160985399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).