3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid

C34H31N5O5S — CID 176920338

About 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid

3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 176920338) has the molecular formula C34H31N5O5S and a molecular weight of 621.72 g/mol. Its IUPAC name is 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid
• PubChem CID: 176920338
• Molecular Formula: C34H31N5O5S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.20
• IUPAC Name: 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid
• SMILES: C=C(C#N)CCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2c(C)cc(CN)cc2C)-c2sccc2CCO3)c(C(=O)O)n1
• InChI: InChI=1S/C34H31N5O5S/c1-18(16-35)6-9-37-33(41)27-5-4-23(30(38-27)34(42)43)24-15-28-26(31-22(7-10-44-28)8-11-45-31)14-25(24)32(40)39-29-19(2)12-21(17-36)13-20(29)3/h4-5,8,11-15H,1,6-7,9-10,17,36H2,2-3H3,(H,37,41)(H,39,40)(H,42,43)
• InChIKey: XHRLRFZAVKQKBA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 167.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid?

The IUPAC name of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid (CID 176920338) is 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid?

The canonical SMILES for 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid is C=C(C#N)CCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2c(C)cc(CN)cc2C)-c2sccc2CCO3)c(C(=O)O)n1.

What is the InChIKey of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid?

The InChIKey is XHRLRFZAVKQKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O5S/c1-18(16-35)6-9-37-33(41)27-5-4-23(30(38-27)34(42)43)24-15-28-26(31-22(7-10-44-28)8-11-45-31)14-25(24)32(40)39-29-19(2)12-21(17-36)13-20(29)3/h4-5,8,11-15H,1,6-7,9-10,17,36H2,2-3H3,(H,37,41)(H,39,40)(H,42,43).

What are the key properties of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid?

3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 621.72 g/mol, XLogP of 5.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 176920338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).