methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate

C36H30BrN3O7 — CID 18398878

IUPACmethyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2cc(OC)c(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C36H30BrN3O7/c1-43-28-17-25-26(18-29(28)47-19-23-12-9-20-7-5-6-8-27(20)39-23)35(41)40(24-13-10-22(38)11-14-24)34(36(42)46-4)32(25)21-15-30(44-2)33(37)31(16-21)45-3/h5-18H,19,38H2,1-4H3
InChIKeyHDONQRZJDGDSFH-UHFFFAOYSA-N
MW696.55 g/mol
LogP6.94
Rot. Bonds9

About methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate (PubChem CID 18398878) has the molecular formula C36H30BrN3O7 and a molecular weight of 696.55 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
PubChem CID18398878
Molecular FormulaC36H30BrN3O7
Molecular Weight696.55 g/mol
Exact Mass695.13
IUPAC Namemethyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2cc(OC)c(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C36H30BrN3O7/c1-43-28-17-25-26(18-29(28)47-19-23-12-9-20-7-5-6-8-27(20)39-23)35(41)40(24-13-10-22(38)11-14-24)34(36(42)46-4)32(25)21-15-30(44-2)33(37)31(16-21)45-3/h5-18H,19,38H2,1-4H3
InChIKeyHDONQRZJDGDSFH-UHFFFAOYSA-N
XLogP6.94
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.55
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate (CID 18398878) is methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2cc(OC)c(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate?
The InChIKey is HDONQRZJDGDSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BrN3O7/c1-43-28-17-25-26(18-29(28)47-19-23-12-9-20-7-5-6-8-27(20)39-23)35(41)40(24-13-10-22(38)11-14-24)34(36(42)46-4)32(25)21-15-30(44-2)33(37)31(16-21)45-3/h5-18H,19,38H2,1-4H3.
What are the key properties of methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate?
methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate has a molecular weight of 696.55 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-4-(4-bromo-3,5-dimethoxyphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 18398878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).