2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione

C39H32N4O4 — CID 56668526

About 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione

2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione (PubChem CID 56668526) has the molecular formula C39H32N4O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione
• PubChem CID: 56668526
• Molecular Formula: C39H32N4O4
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.24
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione
• SMILES: O=C1c2c(c3ccccc3c3ccccc23)C(=O)N1CCNCCCNCCN1C(=O)c2c(c3ccccc3c3ccccc23)C1=O
• InChI: InChI=1S/C39H32N4O4/c44-36-32-28-14-5-1-10-24(28)25-11-2-6-15-29(25)33(32)37(45)42(36)22-20-40-18-9-19-41-21-23-43-38(46)34-30-16-7-3-12-26(30)27-13-4-8-17-31(27)35(34)39(43)47/h1-8,10-17,40-41H,9,18-23H2
• InChIKey: LYQSAUKMBITSJQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione?

The IUPAC name of 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione (CID 56668526) is 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione.

What is the SMILES notation for 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione?

The canonical SMILES for 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione is O=C1c2c(c3ccccc3c3ccccc23)C(=O)N1CCNCCCNCCN1C(=O)c2c(c3ccccc3c3ccccc23)C1=O.

What is the InChIKey of 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione?

The InChIKey is LYQSAUKMBITSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N4O4/c44-36-32-28-14-5-1-10-24(28)25-11-2-6-15-29(25)33(32)37(45)42(36)22-20-40-18-9-19-41-21-23-43-38(46)34-30-16-7-3-12-26(30)27-13-4-8-17-31(27)35(34)39(43)47/h1-8,10-17,40-41H,9,18-23H2.

What are the key properties of 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione?

2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione has a molecular weight of 620.71 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(1,3-dioxophenanthro[9,10-c]pyrrol-2-yl)ethylamino]propylamino]ethyl]phenanthro[9,10-c]pyrrole-1,3-dione is sourced from PubChem (CID 56668526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).