6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid

C28H29NO2 — CID 177218596

IUPAC6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid
SMILESCc1cccc(C(Cc2ccc3c(C(=O)O)c(C)ccc3c2)C2=CCCCC=N2)c1C
InChIInChI=1S/C28H29NO2/c1-18-8-7-9-23(20(18)3)25(26-10-5-4-6-15-29-26)17-21-12-14-24-22(16-21)13-11-19(2)27(24)28(30)31/h7-16,25H,4-6,17H2,1-3H3,(H,30,31)
InChIKeyVEUSIJCMJAGZOQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.93
Rot. Bonds5

About 6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid

6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid (PubChem CID 177218596) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid
PubChem CID177218596
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid
SMILESCc1cccc(C(Cc2ccc3c(C(=O)O)c(C)ccc3c2)C2=CCCCC=N2)c1C
InChIInChI=1S/C28H29NO2/c1-18-8-7-9-23(20(18)3)25(26-10-5-4-6-15-29-26)17-21-12-14-24-22(16-21)13-11-19(2)27(24)28(30)31/h7-16,25H,4-6,17H2,1-3H3,(H,30,31)
InChIKeyVEUSIJCMJAGZOQ-UHFFFAOYSA-N
XLogP6.93
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid?
The IUPAC name of 6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid (CID 177218596) is 6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for 6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid is Cc1cccc(C(Cc2ccc3c(C(=O)O)c(C)ccc3c2)C2=CCCCC=N2)c1C.
What is the InChIKey of 6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid?
The InChIKey is VEUSIJCMJAGZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-18-8-7-9-23(20(18)3)25(26-10-5-4-6-15-29-26)17-21-12-14-24-22(16-21)13-11-19(2)27(24)28(30)31/h7-16,25H,4-6,17H2,1-3H3,(H,30,31).
What are the key properties of 6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid?
6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid has a molecular weight of 411.55 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 177218596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).