5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline

C32H29BBrClN4O2 — CID 161028833

IUPAC5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline
SMILESCc1ccc(-c2ccc(N)cc2)c2ccncc12.Cc1ccc(Br)c2ccncc12.OB(O)c1ccc(NCl)cc1
InChIInChI=1S/C16H14N2.C10H8BrN.C6H7BClNO2/c1-11-2-7-14(12-3-5-13(17)6-4-12)15-8-9-18-10-16(11)15;1-7-2-3-10(11)8-4-5-12-6-9(7)8;8-9-6-3-1-5(2-4-6)7(10)11/h2-10H,17H2,1H3;2-6H,1H3;1-4,9-11H
InChIKeyTZIMMHIUAWGEOE-UHFFFAOYSA-N
MW627.78 g/mol
LogP7.03
Rot. Bonds3

About 5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline

5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline (PubChem CID 161028833) has the molecular formula C32H29BBrClN4O2 and a molecular weight of 627.78 g/mol. Its IUPAC name is 5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline.

Molecular Properties

Compound Name5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline
PubChem CID161028833
Molecular FormulaC32H29BBrClN4O2
Molecular Weight627.78 g/mol
Exact Mass626.13
IUPAC Name5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline
SMILESCc1ccc(-c2ccc(N)cc2)c2ccncc12.Cc1ccc(Br)c2ccncc12.OB(O)c1ccc(NCl)cc1
InChIInChI=1S/C16H14N2.C10H8BrN.C6H7BClNO2/c1-11-2-7-14(12-3-5-13(17)6-4-12)15-8-9-18-10-16(11)15;1-7-2-3-10(11)8-4-5-12-6-9(7)8;8-9-6-3-1-5(2-4-6)7(10)11/h2-10H,17H2,1H3;2-6H,1H3;1-4,9-11H
InChIKeyTZIMMHIUAWGEOE-UHFFFAOYSA-N
XLogP7.03
TPSA104.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10,10'-Dibromo-2,2'-di(pyridin-2-yl)-9,9'-bianthryl
CID 172433031
Fgmjptbymqaqhh-uhfffaoysa-
CID 23241607
2-(12-Bromochrysen-6-yl)-6-pyridin-4-ylpyridine
CID 58454092
N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine
CID 69492765
N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine
CID 69492941
3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine
CID 88881103
8-Bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine
CID 89034398
2-[3-(6-Bromopyren-1-yl)-5-pyridin-2-ylphenyl]pyridine
CID 117944308
8-Bromo-6-pyridin-3-ylbenzo[k]phenanthridine
CID 118332352
10-(10-Bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122472009
15-(4-Bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 129037769
13,26-Dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene
CID 134412746

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline?
The IUPAC name of 5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline (CID 161028833) is 5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline.
What is the SMILES notation for 5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline?
The canonical SMILES for 5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline is Cc1ccc(-c2ccc(N)cc2)c2ccncc12.Cc1ccc(Br)c2ccncc12.OB(O)c1ccc(NCl)cc1.
What is the InChIKey of 5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline?
The InChIKey is TZIMMHIUAWGEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2.C10H8BrN.C6H7BClNO2/c1-11-2-7-14(12-3-5-13(17)6-4-12)15-8-9-18-10-16(11)15;1-7-2-3-10(11)8-4-5-12-6-9(7)8;8-9-6-3-1-5(2-4-6)7(10)11/h2-10H,17H2,1H3;2-6H,1H3;1-4,9-11H.
What are the key properties of 5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline?
5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline has a molecular weight of 627.78 g/mol, XLogP of 7.03, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-methylisoquinoline;[4-(chloroamino)phenyl]boronic acid;4-(8-methylisoquinolin-5-yl)aniline is sourced from PubChem (CID 161028833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).