8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate

C87H75BBrN9O10 — CID 163712694

IUPAC8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate
SMILESBrc1cccc2ccncc12.COC(=O)c1ccc(C)c(Oc2cccc3ccccc23)c1.Cc1ccc(C(=O)O)cc1C(=O)c1cccc2ccncc12.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)cn1.OB(O)c1cccc2ccncc12
InChIInChI=1S/C32H32N6O2.C19H16O3.C18H13NO3.C9H8BNO2.C9H6BrN/c1-22-7-8-25(15-31(22)40-30-6-4-5-24-9-10-33-19-29(24)30)32(39)35-26-16-27(37-13-11-36(3)12-14-37)18-28(17-26)38-20-23(2)34-21-38;1-13-10-11-15(19(20)21-2)12-18(13)22-17-9-5-7-14-6-3-4-8-16(14)17;1-11-5-6-13(18(21)22)9-15(11)17(20)14-4-2-3-12-7-8-19-10-16(12)14;12-10(13)9-3-1-2-7-4-5-11-6-8(7)9;10-9-3-1-2-7-4-5-11-6-8(7)9/h4-10,15-21H,11-14H2,1-3H3,(H,35,39);3-12H,1-2H3;2-10H,1H3,(H,21,22);1-6,12-13H;1-6H
InChIKeyKKRCDULWKWFDNG-UHFFFAOYSA-N
MW1497.33 g/mol
LogP16.95
Rot. Bonds13

About 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate

8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate (PubChem CID 163712694) has the molecular formula C87H75BBrN9O10 and a molecular weight of 1497.33 g/mol. Its IUPAC name is 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate.

Molecular Properties

Compound Name8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate
PubChem CID163712694
Molecular FormulaC87H75BBrN9O10
Molecular Weight1497.33 g/mol
Exact Mass1495.49
IUPAC Name8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate
SMILESBrc1cccc2ccncc12.COC(=O)c1ccc(C)c(Oc2cccc3ccccc23)c1.Cc1ccc(C(=O)O)cc1C(=O)c1cccc2ccncc12.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)cn1.OB(O)c1cccc2ccncc12
InChIInChI=1S/C32H32N6O2.C19H16O3.C18H13NO3.C9H8BNO2.C9H6BrN/c1-22-7-8-25(15-31(22)40-30-6-4-5-24-9-10-33-19-29(24)30)32(39)35-26-16-27(37-13-11-36(3)12-14-37)18-28(17-26)38-20-23(2)34-21-38;1-13-10-11-15(19(20)21-2)12-18(13)22-17-9-5-7-14-6-3-4-8-16(14)17;1-11-5-6-13(18(21)22)9-15(11)17(20)14-4-2-3-12-7-8-19-10-16(12)14;12-10(13)9-3-1-2-7-4-5-11-6-8(7)9;10-9-3-1-2-7-4-5-11-6-8(7)9/h4-10,15-21H,11-14H2,1-3H3,(H,35,39);3-12H,1-2H3;2-10H,1H3,(H,21,22);1-6,12-13H;1-6H
InChIKeyKKRCDULWKWFDNG-UHFFFAOYSA-N
XLogP16.95
TPSA244.55 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.33
LogP ≤ 516.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate?
The IUPAC name of 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate (CID 163712694) is 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate.
What is the SMILES notation for 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate?
The canonical SMILES for 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate is Brc1cccc2ccncc12.COC(=O)c1ccc(C)c(Oc2cccc3ccccc23)c1.Cc1ccc(C(=O)O)cc1C(=O)c1cccc2ccncc12.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)cn1.OB(O)c1cccc2ccncc12.
What is the InChIKey of 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate?
The InChIKey is KKRCDULWKWFDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2.C19H16O3.C18H13NO3.C9H8BNO2.C9H6BrN/c1-22-7-8-25(15-31(22)40-30-6-4-5-24-9-10-33-19-29(24)30)32(39)35-26-16-27(37-13-11-36(3)12-14-37)18-28(17-26)38-20-23(2)34-21-38;1-13-10-11-15(19(20)21-2)12-18(13)22-17-9-5-7-14-6-3-4-8-16(14)17;1-11-5-6-13(18(21)22)9-15(11)17(20)14-4-2-3-12-7-8-19-10-16(12)14;12-10(13)9-3-1-2-7-4-5-11-6-8(7)9;10-9-3-1-2-7-4-5-11-6-8(7)9/h4-10,15-21H,11-14H2,1-3H3,(H,35,39);3-12H,1-2H3;2-10H,1H3,(H,21,22);1-6,12-13H;1-6H.
What are the key properties of 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate?
8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate has a molecular weight of 1497.33 g/mol, XLogP of 16.95, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromoisoquinoline;3-(isoquinoline-8-carbonyl)-4-methylbenzoic acid;isoquinolin-8-ylboronic acid;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;methyl 4-methyl-3-naphthalen-1-yloxybenzoate is sourced from PubChem (CID 163712694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).