3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid

C38H33N3O5 — CID 22633230

About 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid

3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid (PubChem CID 22633230) has the molecular formula C38H33N3O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid
• PubChem CID: 22633230
• Molecular Formula: C38H33N3O5
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.24
• IUPAC Name: 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(OCc3ccccc3)cc1Oc1cccc(C(=O)O)c1)N2
• InChI: InChI=1S/C38H33N3O5/c1-44-33-19-29(32(46-26-12-7-11-25(16-26)38(42)43)20-34(33)45-21-22-8-3-2-4-9-22)36-30-17-23-10-5-6-13-27(23)35(30)28-18-24(37(39)40)14-15-31(28)41-36/h2-16,18-20,30,35-36,41H,17,21H2,1H3,(H3,39,40)(H,42,43)
• InChIKey: ZPBHCFFKIBBYLT-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 126.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid?

The IUPAC name of 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid (CID 22633230) is 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid.

What is the SMILES notation for 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid?

The canonical SMILES for 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(OCc3ccccc3)cc1Oc1cccc(C(=O)O)c1)N2.

What is the InChIKey of 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid?

The InChIKey is ZPBHCFFKIBBYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O5/c1-44-33-19-29(32(46-26-12-7-11-25(16-26)38(42)43)20-34(33)45-21-22-8-3-2-4-9-22)36-30-17-23-10-5-6-13-27(23)35(30)28-18-24(37(39)40)14-15-31(28)41-36/h2-16,18-20,30,35-36,41H,17,21H2,1H3,(H3,39,40)(H,42,43).

What are the key properties of 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid?

3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid has a molecular weight of 611.70 g/mol, XLogP of 7.52, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid is sourced from PubChem (CID 22633230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).