(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate

C32H30N4O8 — CID 91579062

About (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate

(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate (PubChem CID 91579062) has the molecular formula C32H30N4O8 and a molecular weight of 598.61 g/mol. Its IUPAC name is (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate
• PubChem CID: 91579062
• Molecular Formula: C32H30N4O8
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.21
• IUPAC Name: (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate
• SMILES: Cc1cc2c(cc1OC(=O)N(C)CCNC(=O)CCCN1C(=O)C=CC1=O)c(=O)n(C)c1c3cc4c(cc3ccc21)OCO4
• InChI: InChI=1S/C32H30N4O8/c1-18-13-22-20-7-6-19-14-25-26(43-17-42-25)15-21(19)30(20)35(3)31(40)23(22)16-24(18)44-32(41)34(2)12-10-33-27(37)5-4-11-36-28(38)8-9-29(36)39/h6-9,13-16H,4-5,10-12,17H2,1-3H3,(H,33,37)
• InChIKey: SATJDGOCAMJXLB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 136.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate?

The IUPAC name of (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate (CID 91579062) is (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate is Cc1cc2c(cc1OC(=O)N(C)CCNC(=O)CCCN1C(=O)C=CC1=O)c(=O)n(C)c1c3cc4c(cc3ccc21)OCO4.

What is the InChIKey of (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate?

The InChIKey is SATJDGOCAMJXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O8/c1-18-13-22-20-7-6-19-14-25-26(43-17-42-25)15-21(19)30(20)35(3)31(40)23(22)16-24(18)44-32(41)34(2)12-10-33-27(37)5-4-11-36-28(38)8-9-29(36)39/h6-9,13-16H,4-5,10-12,17H2,1-3H3,(H,33,37).

What are the key properties of (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate?

(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate has a molecular weight of 598.61 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 91579062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).