4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide

C49H64N16O6 — CID 102383968

About 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide

4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide (PubChem CID 102383968) has the molecular formula C49H64N16O6 and a molecular weight of 973.16 g/mol. Its IUPAC name is 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide.

Molecular Properties

• Compound Name: 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide
• PubChem CID: 102383968
• Molecular Formula: C49H64N16O6
• Molecular Weight: 973.16 g/mol
• Exact Mass: 972.52
• IUPAC Name: 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4c(n3C)CN3CN4Cc4c3cc(C(=O)Nc3cc(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(C)c5)n(C)c3)n4C)cn2C)cn1C
• InChI: InChI=1S/C49H64N16O6/c1-56(2)15-11-13-50-44(66)36-17-30(23-58(36)5)52-46(68)38-19-32(25-60(38)7)54-48(70)40-21-34-42(62(40)9)27-65-29-64(34)28-43-35(65)22-41(63(43)10)49(71)55-33-20-39(61(8)26-33)47(69)53-31-18-37(59(6)24-31)45(67)51-14-12-16-57(3)4/h17-26H,11-16,27-29H2,1-10H3,(H,50,66)(H,51,67)(H,52,68)(H,53,69)(H,54,70)(H,55,71)
• InChIKey: TUHYTAVHPAJMLZ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 217.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.16
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide?

The IUPAC name of 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide (CID 102383968) is 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide.

What is the SMILES notation for 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide?

The canonical SMILES for 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4c(n3C)CN3CN4Cc4c3cc(C(=O)Nc3cc(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(C)c5)n(C)c3)n4C)cn2C)cn1C.

What is the InChIKey of 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide?

The InChIKey is TUHYTAVHPAJMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N16O6/c1-56(2)15-11-13-50-44(66)36-17-30(23-58(36)5)52-46(68)38-19-32(25-60(38)7)54-48(70)40-21-34-42(62(40)9)27-65-29-64(34)28-43-35(65)22-41(63(43)10)49(71)55-33-20-39(61(8)26-33)47(69)53-31-18-37(59(6)24-31)45(67)51-14-12-16-57(3)4/h17-26H,11-16,27-29H2,1-10H3,(H,50,66)(H,51,67)(H,52,68)(H,53,69)(H,54,70)(H,55,71).

What are the key properties of 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide?

4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide has a molecular weight of 973.16 g/mol, XLogP of 3.39, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,11-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5,12-dimethyl-1,5,8,12-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraene-4,11-dicarboxamide is sourced from PubChem (CID 102383968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).