benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid

C47H35BrN2O8 — CID 161270780

IUPACbenzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid
SMILESCc1nc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c2cc(Oc3ccccc3)ccc12.O=C(O)c1nc(Br)c2ccc(Oc3ccccc3)cc2c1O
InChIInChI=1S/C31H25NO4.C16H10BrNO4/c1-22-27-18-17-26(36-25-15-9-4-10-16-25)19-28(27)30(34-20-23-11-5-2-6-12-23)29(32-22)31(33)35-21-24-13-7-3-8-14-24;17-15-11-7-6-10(22-9-4-2-1-3-5-9)8-12(11)14(19)13(18-15)16(20)21/h2-19H,20-21H2,1H3;1-8,19H,(H,20,21)
InChIKeyVDUAMJSVIXXLLA-UHFFFAOYSA-N
MW835.71 g/mol
LogP11.46
Rot. Bonds11

About benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid

benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid (PubChem CID 161270780) has the molecular formula C47H35BrN2O8 and a molecular weight of 835.71 g/mol. Its IUPAC name is benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Namebenzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid
PubChem CID161270780
Molecular FormulaC47H35BrN2O8
Molecular Weight835.71 g/mol
Exact Mass834.16
IUPAC Namebenzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid
SMILESCc1nc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c2cc(Oc3ccccc3)ccc12.O=C(O)c1nc(Br)c2ccc(Oc3ccccc3)cc2c1O
InChIInChI=1S/C31H25NO4.C16H10BrNO4/c1-22-27-18-17-26(36-25-15-9-4-10-16-25)19-28(27)30(34-20-23-11-5-2-6-12-23)29(32-22)31(33)35-21-24-13-7-3-8-14-24;17-15-11-7-6-10(22-9-4-2-1-3-5-9)8-12(11)14(19)13(18-15)16(20)21/h2-19H,20-21H2,1H3;1-8,19H,(H,20,21)
InChIKeyVDUAMJSVIXXLLA-UHFFFAOYSA-N
XLogP11.46
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.71
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 18698130
cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate
CID 177324264
benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate
CID 86747625
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 68751448
benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
CID 66713180
6-phenoxy-3-phenylmethoxyquinoline-2-carboxylic acid
CID 19692180
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 156896920
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
CID 141104929

Frequently Asked Questions

What is the IUPAC name of benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid?
The IUPAC name of benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid (CID 161270780) is benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid is Cc1nc(C(=O)OCc2ccccc2)c(OCc2ccccc2)c2cc(Oc3ccccc3)ccc12.O=C(O)c1nc(Br)c2ccc(Oc3ccccc3)cc2c1O.
What is the InChIKey of benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid?
The InChIKey is VDUAMJSVIXXLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4.C16H10BrNO4/c1-22-27-18-17-26(36-25-15-9-4-10-16-25)19-28(27)30(34-20-23-11-5-2-6-12-23)29(32-22)31(33)35-21-24-13-7-3-8-14-24;17-15-11-7-6-10(22-9-4-2-1-3-5-9)8-12(11)14(19)13(18-15)16(20)21/h2-19H,20-21H2,1H3;1-8,19H,(H,20,21).
What are the key properties of benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid?
benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid has a molecular weight of 835.71 g/mol, XLogP of 11.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 161270780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).