8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline

C67H41BrCl2FN7O — CID 123493868

IUPAC8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline
SMILESCOc1c(C)c(-c2nc(-c3nc(Br)c(-c4nc(Cl)c(Cl)c5c(-c6nc(C)cc7ccccc67)cccc45)c4ccccc34)cc3ccccc23)c2ncc(F)c(-c3ccc4ccccc4n3)c2c1Cc1ccc2ccccc2n1
InChIInChI=1S/C67H41BrCl2FN7O/c1-35-31-39-17-4-8-19-42(39)60(73-35)46-23-14-24-47-55(46)59(69)67(70)78-63(47)57-44-21-10-11-22-45(44)61(77-66(57)68)53-32-40-18-5-9-20-43(40)62(76-53)54-36(2)65(79-3)48(33-41-29-27-37-15-6-12-25-50(37)74-41)56-58(49(71)34-72-64(54)56)52-30-28-38-16-7-13-26-51(38)75-52/h4-32,34H,33H2,1-3H3
InChIKeyDYENRNGUDJSNQH-UHFFFAOYSA-N
MW1129.92 g/mol
LogP18.28
Rot. Bonds8

About 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline

8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline (PubChem CID 123493868) has the molecular formula C67H41BrCl2FN7O and a molecular weight of 1129.92 g/mol. Its IUPAC name is 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline.

Molecular Properties

Compound Name8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline
PubChem CID123493868
Molecular FormulaC67H41BrCl2FN7O
Molecular Weight1129.92 g/mol
Exact Mass1127.19
IUPAC Name8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline
SMILESCOc1c(C)c(-c2nc(-c3nc(Br)c(-c4nc(Cl)c(Cl)c5c(-c6nc(C)cc7ccccc67)cccc45)c4ccccc34)cc3ccccc23)c2ncc(F)c(-c3ccc4ccccc4n3)c2c1Cc1ccc2ccccc2n1
InChIInChI=1S/C67H41BrCl2FN7O/c1-35-31-39-17-4-8-19-42(39)60(73-35)46-23-14-24-47-55(46)59(69)67(70)78-63(47)57-44-21-10-11-22-45(44)61(77-66(57)68)53-32-40-18-5-9-20-43(40)62(76-53)54-36(2)65(79-3)48(33-41-29-27-37-15-6-12-25-50(37)74-41)56-58(49(71)34-72-64(54)56)52-30-28-38-16-7-13-26-51(38)75-52/h4-32,34H,33H2,1-3H3
InChIKeyDYENRNGUDJSNQH-UHFFFAOYSA-N
XLogP18.28
TPSA99.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.92
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline with MolForge

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Related Compounds

8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline
CID 123843464
2-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]-5,7-dimethylquinolin-8-ol;2-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]-5,7-dimethylquinolin-8-ol;2-[(E)-2-(2-chloro-3-pyridinyl)ethenyl]-5,7-dimethylquinolin-8-ol;5,7-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]quinolin-8-ol;5,7-dimethyl-2-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenyl]quinolin-8-ol;2-[(E)-2-(6-methoxy-3-pyridinyl)ethenyl]-5,7-dimethylquinolin-8-ol
CID 158920326
5-bromo-2-(3-methoxyphenyl)pyridin-3-amine;N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline
CID 159030186
8-[4-(2-Bromophenyl)pentyl]quinoline;bis(8-[4-(2-chlorophenyl)pentyl]quinoline);8-[3-fluoro-4-(2-methylphenyl)pentyl]quinoline;8-[4-(2-methoxyphenyl)hexyl]quinoline;8-[3-methyl-4-(2-methylphenyl)pentyl]quinoline;tetrakis(8-[4-(2-methylphenyl)pentyl]quinoline)
CID 159612226
6-Bromo-4-chloroquinoline;4-chloro-6-ethenylquinoline;4-chloro-6-methoxyquinoline;6-methoxy-4-pyridin-4-ylquinoline
CID 160522057
2-[3-Methoxy-2-(2-methoxy-6-pyridin-2-ylphenyl)phenyl]pyridine;2-methyl-6-[6-[3-methyl-2-[2-methyl-6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]phenyl]phenyl]-2-pyridinyl]pyridine;2-[3-methyl-2-(2-methyl-6-pyridin-2-ylphenyl)phenyl]pyridine;2-[3-methyl-2-(2-methyl-6-quinolin-2-ylphenyl)phenyl]quinoline;2-pyridin-2-yl-6-[1-[2-(6-pyridin-2-yl-2-pyridinyl)naphthalen-1-yl]naphthalen-2-yl]pyridine
CID 161855766
2,9-Dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline
CID 162088570

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline?
The IUPAC name of 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline (CID 123493868) is 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline.
What is the SMILES notation for 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline?
The canonical SMILES for 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline is COc1c(C)c(-c2nc(-c3nc(Br)c(-c4nc(Cl)c(Cl)c5c(-c6nc(C)cc7ccccc67)cccc45)c4ccccc34)cc3ccccc23)c2ncc(F)c(-c3ccc4ccccc4n3)c2c1Cc1ccc2ccccc2n1.
What is the InChIKey of 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline?
The InChIKey is DYENRNGUDJSNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41BrCl2FN7O/c1-35-31-39-17-4-8-19-42(39)60(73-35)46-23-14-24-47-55(46)59(69)67(70)78-63(47)57-44-21-10-11-22-45(44)61(77-66(57)68)53-32-40-18-5-9-20-43(40)62(76-53)54-36(2)65(79-3)48(33-41-29-27-37-15-6-12-25-50(37)74-41)56-58(49(71)34-72-64(54)56)52-30-28-38-16-7-13-26-51(38)75-52/h4-32,34H,33H2,1-3H3.
What are the key properties of 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline?
8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline has a molecular weight of 1129.92 g/mol, XLogP of 18.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline is sourced from PubChem (CID 123493868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).