methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate

C27H28BrClN2O6 — CID 10603533

IUPACmethyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2ccc(Cl)cc2c1-c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C27H28BrClN2O6/c1-35-22-14-17(13-21(28)25(22)36-2)23-19-15-18(29)5-4-16(19)12-20(24(23)27(34)37-3)26(33)31-8-6-30(7-9-31)10-11-32/h4-5,12-15,32H,6-11H2,1-3H3
InChIKeyLLRLIIOQJHJNCZ-UHFFFAOYSA-N
MW591.89 g/mol
LogP4.48
Rot. Bonds7

About methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate

methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate (PubChem CID 10603533) has the molecular formula C27H28BrClN2O6 and a molecular weight of 591.89 g/mol. Its IUPAC name is methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate
PubChem CID10603533
Molecular FormulaC27H28BrClN2O6
Molecular Weight591.89 g/mol
Exact Mass590.08
IUPAC Namemethyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2ccc(Cl)cc2c1-c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C27H28BrClN2O6/c1-35-22-14-17(13-21(28)25(22)36-2)23-19-15-18(29)5-4-16(19)12-20(24(23)27(34)37-3)26(33)31-8-6-30(7-9-31)10-11-32/h4-5,12-15,32H,6-11H2,1-3H3
InChIKeyLLRLIIOQJHJNCZ-UHFFFAOYSA-N
XLogP4.48
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.89
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate
CID 10840332
methyl 1-(3-bromo-4,5-dimethoxyphenyl)-5-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]naphthalene-2-carboxylate
CID 54306430
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 60588635
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 114025204
2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate
CID 110180794
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(2-chloro-4,6-dimethyl-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110027477
(4-chloro-2-methoxyphenyl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 167937294
[3,4-dimethoxy-5-[(E)-prop-1-enyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 75532218

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate (CID 10603533) is methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate is COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2ccc(Cl)cc2c1-c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate?
The InChIKey is LLRLIIOQJHJNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN2O6/c1-35-22-14-17(13-21(28)25(22)36-2)23-19-15-18(29)5-4-16(19)12-20(24(23)27(34)37-3)26(33)31-8-6-30(7-9-31)10-11-32/h4-5,12-15,32H,6-11H2,1-3H3.
What are the key properties of methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate?
methyl 1-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate has a molecular weight of 591.89 g/mol, XLogP of 4.48, 7 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)-7-chloro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]naphthalene-2-carboxylate is sourced from PubChem (CID 10603533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).