methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride

C27H34BrCl2N3O7 — CID 18399375

IUPACmethyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(Br)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1CCN1CCNCC1.Cl.Cl
InChIInChI=1S/C27H32BrN3O7.2ClH/c1-34-20-14-17-18(15-21(20)35-2)26(32)31(11-10-30-8-6-29-7-9-30)24(27(33)38-5)23(17)16-12-19(28)25(37-4)22(13-16)36-3;;/h12-15,29H,6-11H2,1-5H3;2*1H
InChIKeyVINYRKRBXVQZTM-UHFFFAOYSA-N
MW663.39 g/mol
LogP4.00
Rot. Bonds9

About methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride

methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride (PubChem CID 18399375) has the molecular formula C27H34BrCl2N3O7 and a molecular weight of 663.39 g/mol. Its IUPAC name is methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride
PubChem CID18399375
Molecular FormulaC27H34BrCl2N3O7
Molecular Weight663.39 g/mol
Exact Mass661.10
IUPAC Namemethyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(-c2cc(Br)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1CCN1CCNCC1.Cl.Cl
InChIInChI=1S/C27H32BrN3O7.2ClH/c1-34-20-14-17-18(15-21(20)35-2)26(32)31(11-10-30-8-6-29-7-9-30)24(27(33)38-5)23(17)16-12-19(28)25(37-4)22(13-16)36-3;;/h12-15,29H,6-11H2,1-5H3;2*1H
InChIKeyVINYRKRBXVQZTM-UHFFFAOYSA-N
XLogP4.00
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride (CID 18399375) is methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride is COC(=O)c1c(-c2cc(Br)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1CCN1CCNCC1.Cl.Cl.
What is the InChIKey of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride?
The InChIKey is VINYRKRBXVQZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O7.2ClH/c1-34-20-14-17-18(15-21(20)35-2)26(32)31(11-10-30-8-6-29-7-9-30)24(27(33)38-5)23(17)16-12-19(28)25(37-4)22(13-16)36-3;;/h12-15,29H,6-11H2,1-5H3;2*1H.
What are the key properties of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride?
methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride has a molecular weight of 663.39 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride is sourced from PubChem (CID 18399375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).