ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate

C34H38N4O6S — CID 176920268

About ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate

ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate (PubChem CID 176920268) has the molecular formula C34H38N4O6S and a molecular weight of 630.77 g/mol. Its IUPAC name is ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
• PubChem CID: 176920268
• Molecular Formula: C34H38N4O6S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.25
• IUPAC Name: ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
• SMILES: CC.COC(=O)c1nc(C(=O)NCCCCO)ccc1-c1cc2c(cc1C(=O)Nc1ccc(CN)cc1)-c1sccc1CCO2
• InChI: InChI=1S/C32H32N4O6S.C2H6/c1-41-32(40)28-22(8-9-26(36-28)31(39)34-12-2-3-13-37)23-17-27-25(29-20(10-14-42-27)11-15-43-29)16-24(23)30(38)35-21-6-4-19(18-33)5-7-21;1-2/h4-9,11,15-17,37H,2-3,10,12-14,18,33H2,1H3,(H,34,39)(H,35,38);1-2H3
• InChIKey: UBKJPKMJIFBCBO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 152.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate?

The IUPAC name of ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate (CID 176920268) is ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate.

What is the SMILES notation for ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate?

The canonical SMILES for ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate is CC.COC(=O)c1nc(C(=O)NCCCCO)ccc1-c1cc2c(cc1C(=O)Nc1ccc(CN)cc1)-c1sccc1CCO2.

What is the InChIKey of ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate?

The InChIKey is UBKJPKMJIFBCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6S.C2H6/c1-41-32(40)28-22(8-9-26(36-28)31(39)34-12-2-3-13-37)23-17-27-25(29-20(10-14-42-27)11-15-43-29)16-24(23)30(38)35-21-6-4-19(18-33)5-7-21;1-2/h4-9,11,15-17,37H,2-3,10,12-14,18,33H2,1H3,(H,34,39)(H,35,38);1-2H3.

What are the key properties of ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate?

ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 630.77 g/mol, XLogP of 5.44, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 176920268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).