3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid

C24H20BrNO3 — CID 130421535

IUPAC3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1c(-c2ccccc2)cc2ccc(Br)cc2c1C(=O)NC12CC(C(=O)O)(C1)C2
InChIInChI=1S/C24H20BrNO3/c1-14-18(15-5-3-2-4-6-15)9-16-7-8-17(25)10-19(16)20(14)21(27)26-24-11-23(12-24,13-24)22(28)29/h2-10H,11-13H2,1H3,(H,26,27)(H,28,29)
InChIKeyKGCZSOVOKVXAOF-UHFFFAOYSA-N
MW450.33 g/mol
LogP5.31
Rot. Bonds4

About 3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 130421535) has the molecular formula C24H20BrNO3 and a molecular weight of 450.33 g/mol. Its IUPAC name is 3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID130421535
Molecular FormulaC24H20BrNO3
Molecular Weight450.33 g/mol
Exact Mass449.06
IUPAC Name3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1c(-c2ccccc2)cc2ccc(Br)cc2c1C(=O)NC12CC(C(=O)O)(C1)C2
InChIInChI=1S/C24H20BrNO3/c1-14-18(15-5-3-2-4-6-15)9-16-7-8-17(25)10-19(16)20(14)21(27)26-24-11-23(12-24,13-24)22(28)29/h2-10H,11-13H2,1H3,(H,26,27)(H,28,29)
InChIKeyKGCZSOVOKVXAOF-UHFFFAOYSA-N
XLogP5.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 130421535) is 3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid is Cc1c(-c2ccccc2)cc2ccc(Br)cc2c1C(=O)NC12CC(C(=O)O)(C1)C2.
What is the InChIKey of 3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is KGCZSOVOKVXAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO3/c1-14-18(15-5-3-2-4-6-15)9-16-7-8-17(25)10-19(16)20(14)21(27)26-24-11-23(12-24,13-24)22(28)29/h2-10H,11-13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 450.33 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 130421535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).