3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide

C49H56N12O7 — CID 101065005

About 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide

3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide (PubChem CID 101065005) has the molecular formula C49H56N12O7 and a molecular weight of 925.06 g/mol. Its IUPAC name is 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide.

Molecular Properties

• Compound Name: 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide
• PubChem CID: 101065005
• Molecular Formula: C49H56N12O7
• Molecular Weight: 925.06 g/mol
• Exact Mass: 924.44
• IUPAC Name: 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc4c(c3)-c3cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCCN(C)C)n(C)c6)n(C)c5)ccc3C4=O)cn2C)cn1C
• InChI: InChI=1S/C49H56N12O7/c1-56(2)17-9-15-50-46(65)39-21-33(27-58(39)5)54-48(67)41-23-31(25-60(41)7)52-44(63)29-11-13-35-37(19-29)38-20-30(12-14-36(38)43(35)62)45(64)53-32-24-42(61(8)26-32)49(68)55-34-22-40(59(6)28-34)47(66)51-16-10-18-57(3)4/h11-14,19-28H,9-10,15-18H2,1-8H3,(H,50,65)(H,51,66)(H,52,63)(H,53,64)(H,54,67)(H,55,68)
• InChIKey: RCDDGGKCSCSPMF-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 217.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.06
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide?

The IUPAC name of 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide (CID 101065005) is 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide.

What is the SMILES notation for 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide?

The canonical SMILES for 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc4c(c3)-c3cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCCN(C)C)n(C)c6)n(C)c5)ccc3C4=O)cn2C)cn1C.

What is the InChIKey of 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide?

The InChIKey is RCDDGGKCSCSPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N12O7/c1-56(2)17-9-15-50-46(65)39-21-33(27-58(39)5)54-48(67)41-23-31(25-60(41)7)52-44(63)29-11-13-35-37(19-29)38-20-30(12-14-36(38)43(35)62)45(64)53-32-24-42(61(8)26-32)49(68)55-34-22-40(59(6)28-34)47(66)51-16-10-18-57(3)4/h11-14,19-28H,9-10,15-18H2,1-8H3,(H,50,65)(H,51,66)(H,52,63)(H,53,64)(H,54,67)(H,55,68).

What are the key properties of 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide?

3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide has a molecular weight of 925.06 g/mol, XLogP of 4.62, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide is sourced from PubChem (CID 101065005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).