ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate

C30H32BrNO3 — CID 130405548

IUPACethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(NC(=O)c3c(C)c(-c4ccccc4)cc4ccc(Br)cc34)(CC1)CC2
InChIInChI=1S/C30H32BrNO3/c1-3-35-28(34)29-12-7-13-30(16-14-29,17-15-29)32-27(33)26-20(2)24(21-8-5-4-6-9-21)18-22-10-11-23(31)19-25(22)26/h4-6,8-11,18-19H,3,7,12-17H2,1-2H3,(H,32,33)
InChIKeyIEMDJEUIWQITAV-UHFFFAOYSA-N
MW534.49 g/mol
LogP7.35
Rot. Bonds5

About ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate

ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate (PubChem CID 130405548) has the molecular formula C30H32BrNO3 and a molecular weight of 534.49 g/mol. Its IUPAC name is ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate
PubChem CID130405548
Molecular FormulaC30H32BrNO3
Molecular Weight534.49 g/mol
Exact Mass533.16
IUPAC Nameethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(NC(=O)c3c(C)c(-c4ccccc4)cc4ccc(Br)cc34)(CC1)CC2
InChIInChI=1S/C30H32BrNO3/c1-3-35-28(34)29-12-7-13-30(16-14-29,17-15-29)32-27(33)26-20(2)24(21-8-5-4-6-9-21)18-22-10-11-23(31)19-25(22)26/h4-6,8-11,18-19H,3,7,12-17H2,1-2H3,(H,32,33)
InChIKeyIEMDJEUIWQITAV-UHFFFAOYSA-N
XLogP7.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate?
The IUPAC name of ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate (CID 130405548) is ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate.
What is the SMILES notation for ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate?
The canonical SMILES for ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate is CCOC(=O)C12CCCC(NC(=O)c3c(C)c(-c4ccccc4)cc4ccc(Br)cc34)(CC1)CC2.
What is the InChIKey of ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate?
The InChIKey is IEMDJEUIWQITAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrNO3/c1-3-35-28(34)29-12-7-13-30(16-14-29,17-15-29)32-27(33)26-20(2)24(21-8-5-4-6-9-21)18-22-10-11-23(31)19-25(22)26/h4-6,8-11,18-19H,3,7,12-17H2,1-2H3,(H,32,33).
What are the key properties of ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate?
ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate has a molecular weight of 534.49 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate is sourced from PubChem (CID 130405548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).