3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid

C43H46N4O3S — CID 174028733

About 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid

3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid (PubChem CID 174028733) has the molecular formula C43H46N4O3S and a molecular weight of 698.93 g/mol. Its IUPAC name is 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 174028733
• Molecular Formula: C43H46N4O3S
• Molecular Weight: 698.93 g/mol
• Exact Mass: 698.33
• IUPAC Name: 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid
• SMILES: CCCOC1C=C2C(C)(CC(C)C)CC2(C/N=C(\C)C(=CN)c2ccc(-c3ccc4cccc(-c5nc6ccccc6s5)c4c3)nc2C(=O)O)C1
• InChI: InChI=1S/C43H46N4O3S/c1-6-18-50-30-20-38-42(5,21-26(2)3)24-43(38,22-30)25-45-27(4)34(23-44)31-16-17-35(46-39(31)41(48)49)29-15-14-28-10-9-11-32(33(28)19-29)40-47-36-12-7-8-13-37(36)51-40/h7-17,19-20,23,26,30H,6,18,21-22,24-25,44H2,1-5H3,(H,48,49)/b34-23?,45-27+
• InChIKey: CQXLTTUUOOOTPL-LZHONBNKSA-N
• XLogP: 10.20
• TPSA: 110.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid (CID 174028733) is 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid is CCCOC1C=C2C(C)(CC(C)C)CC2(C/N=C(\C)C(=CN)c2ccc(-c3ccc4cccc(-c5nc6ccccc6s5)c4c3)nc2C(=O)O)C1.

What is the InChIKey of 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid?

The InChIKey is CQXLTTUUOOOTPL-LZHONBNKSA-N. The full InChI is InChI=1S/C43H46N4O3S/c1-6-18-50-30-20-38-42(5,21-26(2)3)24-43(38,22-30)25-45-27(4)34(23-44)31-16-17-35(46-39(31)41(48)49)29-15-14-28-10-9-11-32(33(28)19-29)40-47-36-12-7-8-13-37(36)51-40/h7-17,19-20,23,26,30H,6,18,21-22,24-25,44H2,1-5H3,(H,48,49)/b34-23?,45-27+.

What are the key properties of 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid?

3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid has a molecular weight of 698.93 g/mol, XLogP of 10.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-amino-3-[[6-methyl-6-(2-methylpropyl)-3-propoxy-1-bicyclo[3.2.0]hept-4-enyl]methylimino]but-1-en-2-yl]-6-[8-(1,3-benzothiazol-2-yl)naphthalen-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 174028733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).