12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C37H42N6O2 — CID 4728766

About 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 4728766) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

• Compound Name: 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• PubChem CID: 4728766
• Molecular Formula: C37H42N6O2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.34
• IUPAC Name: 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• SMILES: CC12CCC(C(=O)NCCCNC(=O)C34CCC(C)(c5nc6ccccc6nc53)C4(C)C)(c3nc4ccccc4nc31)C2(C)C
• InChI: InChI=1S/C37H42N6O2/c1-32(2)34(5)16-18-36(32,28-26(34)40-22-12-7-9-14-24(22)42-28)30(44)38-20-11-21-39-31(45)37-19-17-35(6,33(37,3)4)27-29(37)43-25-15-10-8-13-23(25)41-27/h7-10,12-15H,11,16-21H2,1-6H3,(H,38,44)(H,39,45)
• InChIKey: RJXSNNBZIDQKTH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The IUPAC name of 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 4728766) is 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

What is the SMILES notation for 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The canonical SMILES for 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC12CCC(C(=O)NCCCNC(=O)C34CCC(C)(c5nc6ccccc6nc53)C4(C)C)(c3nc4ccccc4nc31)C2(C)C.

What is the InChIKey of 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The InChIKey is RJXSNNBZIDQKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2/c1-32(2)34(5)16-18-36(32,28-26(34)40-22-12-7-9-14-24(22)42-28)30(44)38-20-11-21-39-31(45)37-19-17-35(6,33(37,3)4)27-29(37)43-25-15-10-8-13-23(25)41-27/h7-10,12-15H,11,16-21H2,1-6H3,(H,38,44)(H,39,45).

What are the key properties of 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 602.78 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,15,15-trimethyl-N-[3-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 4728766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).