methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate

C27H30BrClN2O5 — CID 54306430

IUPACmethyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1c(CN2CCN(CCO)CC2)cc2c(Cl)cccc2c1-c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C27H30BrClN2O5/c1-34-23-15-17(14-21(28)26(23)35-2)24-19-5-4-6-22(29)20(19)13-18(25(24)27(33)36-3)16-31-9-7-30(8-10-31)11-12-32/h4-6,13-15,32H,7-12,16H2,1-3H3
InChIKeySHVUPIYLYSWQQG-UHFFFAOYSA-N
MW577.90 g/mol
LogP4.84
Rot. Bonds8

About methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate

methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate (PubChem CID 54306430) has the molecular formula C27H30BrClN2O5 and a molecular weight of 577.90 g/mol. Its IUPAC name is methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate
PubChem CID54306430
Molecular FormulaC27H30BrClN2O5
Molecular Weight577.90 g/mol
Exact Mass576.10
IUPAC Namemethyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1c(CN2CCN(CCO)CC2)cc2c(Cl)cccc2c1-c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C27H30BrClN2O5/c1-34-23-15-17(14-21(28)26(23)35-2)24-19-5-4-6-22(29)20(19)13-18(25(24)27(33)36-3)16-31-9-7-30(8-10-31)11-12-32/h4-6,13-15,32H,7-12,16H2,1-3H3
InChIKeySHVUPIYLYSWQQG-UHFFFAOYSA-N
XLogP4.84
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.90
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate
CID 10603533
2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2845354
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
dimethyl 4-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232597
methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate
CID 10840332
1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476486
2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 65327008
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride
CID 18399375
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34132427

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate (CID 54306430) is methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate is COC(=O)c1c(CN2CCN(CCO)CC2)cc2c(Cl)cccc2c1-c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate?
The InChIKey is SHVUPIYLYSWQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrClN2O5/c1-34-23-15-17(14-21(28)26(23)35-2)24-19-5-4-6-22(29)20(19)13-18(25(24)27(33)36-3)16-31-9-7-30(8-10-31)11-12-32/h4-6,13-15,32H,7-12,16H2,1-3H3.
What are the key properties of methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate?
methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate has a molecular weight of 577.90 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 54306430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).