CID 70429510

C27H27N7O5 — CID 70429510

About CID 70429510

CID 70429510 (PubChem CID 70429510) has the molecular formula C27H27N7O5 and a molecular weight of 529.56 g/mol.

Molecular Properties

• Compound Name: CID 70429510
• PubChem CID: 70429510
• Molecular Formula: C27H27N7O5
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.21
• IUPAC Name: —
• SMILES: O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1.[N-]=[N+]=N
• InChI: InChI=1S/C27H26N4O5.HN3/c32-25(30-24(26(33)34)14-21-15-28-17-29-21)23(31-27(35)36-16-18-7-2-1-3-8-18)13-20-11-6-10-19-9-4-5-12-22(19)20;1-3-2/h1-12,15,17,23-24H,13-14,16H2,(H,28,29)(H,30,32)(H,31,35)(H,33,34);1H/t23-,24-;/m0./s1
• InChIKey: ZXZGVYSEXYFZIX-UKOKCHKQSA-N
• XLogP: 4.09
• TPSA: 193.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 70429510?

The IUPAC name of CID 70429510 (CID 70429510) is not available.

What is the SMILES notation for CID 70429510?

The canonical SMILES for CID 70429510 is O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1.[N-]=[N+]=N.

What is the InChIKey of CID 70429510?

The InChIKey is ZXZGVYSEXYFZIX-UKOKCHKQSA-N. The full InChI is InChI=1S/C27H26N4O5.HN3/c32-25(30-24(26(33)34)14-21-15-28-17-29-21)23(31-27(35)36-16-18-7-2-1-3-8-18)13-20-11-6-10-19-9-4-5-12-22(19)20;1-3-2/h1-12,15,17,23-24H,13-14,16H2,(H,28,29)(H,30,32)(H,31,35)(H,33,34);1H/t23-,24-;/m0./s1.

What are the key properties of CID 70429510?

CID 70429510 has a molecular weight of 529.56 g/mol, XLogP of 4.09, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 70429510 is sourced from PubChem (CID 70429510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).