3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide

C42H32N6O5 — CID 135843478

About 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide

3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide (PubChem CID 135843478) has the molecular formula C42H32N6O5 and a molecular weight of 700.76 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide
• PubChem CID: 135843478
• Molecular Formula: C42H32N6O5
• Molecular Weight: 700.76 g/mol
• Exact Mass: 700.24
• IUPAC Name: 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide
• SMILES: COc1ccc(C(=O)Nc2ccccc2)cc1/N=N/c1c(O)c(C(=O)Nc2cccc3ccccc23)cc2cc(C(=O)NCc3cccnc3)ccc12
• InChI: InChI=1S/C42H32N6O5/c1-53-37-19-17-29(41(51)45-31-12-3-2-4-13-31)23-36(37)47-48-38-33-18-16-28(40(50)44-25-26-9-8-20-43-24-26)21-30(33)22-34(39(38)49)42(52)46-35-15-7-11-27-10-5-6-14-32(27)35/h2-24,49H,25H2,1H3,(H,44,50)(H,45,51)(H,46,52)/b48-47+
• InChIKey: POCURBPMYOFMTG-QJGAVIKSSA-N
• XLogP: 8.95
• TPSA: 154.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.76
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide?

The IUPAC name of 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide (CID 135843478) is 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide.

What is the SMILES notation for 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide?

The canonical SMILES for 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide is COc1ccc(C(=O)Nc2ccccc2)cc1/N=N/c1c(O)c(C(=O)Nc2cccc3ccccc23)cc2cc(C(=O)NCc3cccnc3)ccc12.

What is the InChIKey of 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide?

The InChIKey is POCURBPMYOFMTG-QJGAVIKSSA-N. The full InChI is InChI=1S/C42H32N6O5/c1-53-37-19-17-29(41(51)45-31-12-3-2-4-13-31)23-36(37)47-48-38-33-18-16-28(40(50)44-25-26-9-8-20-43-24-26)21-30(33)22-34(39(38)49)42(52)46-35-15-7-11-27-10-5-6-14-32(27)35/h2-24,49H,25H2,1H3,(H,44,50)(H,45,51)(H,46,52)/b48-47+.

What are the key properties of 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide?

3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide has a molecular weight of 700.76 g/mol, XLogP of 8.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide is sourced from PubChem (CID 135843478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).