methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate

C31H28BrN3O5 — CID 17091850

IUPACmethyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cc3ccccc3c(Br)c2OC)c1
InChIInChI=1S/C31H28BrN3O5/c1-39-28-24(18-21-10-6-7-11-23(21)27(28)32)29(36)33-25-19-22(31(38)40-2)12-13-26(25)34-14-16-35(17-15-34)30(37)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,33,36)
InChIKeyRXMUKOGBDMPJPF-UHFFFAOYSA-N
MW602.49 g/mol
LogP5.61
Rot. Bonds6

About methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate

methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate (PubChem CID 17091850) has the molecular formula C31H28BrN3O5 and a molecular weight of 602.49 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
PubChem CID17091850
Molecular FormulaC31H28BrN3O5
Molecular Weight602.49 g/mol
Exact Mass601.12
IUPAC Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cc3ccccc3c(Br)c2OC)c1
InChIInChI=1S/C31H28BrN3O5/c1-39-28-24(18-21-10-6-7-11-23(21)27(28)32)29(36)33-25-19-22(31(38)40-2)12-13-26(25)34-14-16-35(17-15-34)30(37)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,33,36)
InChIKeyRXMUKOGBDMPJPF-UHFFFAOYSA-N
XLogP5.61
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17091506
4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066195
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 17091869
4-bromo-N-(5-chloro-2-morpholin-4-ylphenyl)-3-methoxynaphthalene-2-carboxamide
CID 17117728
3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-4-methoxybenzoic acid
CID 28668842
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
CID 17092159
methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 1258829
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17358416
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate (CID 17091850) is methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cc3ccccc3c(Br)c2OC)c1.
What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate?
The InChIKey is RXMUKOGBDMPJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3O5/c1-39-28-24(18-21-10-6-7-11-23(21)27(28)32)29(36)33-25-19-22(31(38)40-2)12-13-26(25)34-14-16-35(17-15-34)30(37)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,33,36).
What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate?
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate has a molecular weight of 602.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 17091850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).