N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide

C42H36N6O4 — CID 10818392

About N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide

N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide (PubChem CID 10818392) has the molecular formula C42H36N6O4 and a molecular weight of 688.79 g/mol. Its IUPAC name is N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide.

Molecular Properties

• Compound Name: N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide
• PubChem CID: 10818392
• Molecular Formula: C42H36N6O4
• Molecular Weight: 688.79 g/mol
• Exact Mass: 688.28
• IUPAC Name: N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide
• SMILES: CN(CCNC(=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)CCN(C)CCNC(=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2
• InChI: InChI=1S/C42H36N6O4/c1-47(19-17-43-41(51)35-23-31-25-9-3-5-11-27(25)39(49)29-13-7-15-33(45-35)37(29)31)21-22-48(2)20-18-44-42(52)36-24-32-26-10-4-6-12-28(26)40(50)30-14-8-16-34(46-36)38(30)32/h3-16,23-24H,17-22H2,1-2H3,(H,43,51)(H,44,52)
• InChIKey: ACDQZGAIOXDAGN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.79
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide?

The IUPAC name of N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide (CID 10818392) is N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide.

What is the SMILES notation for N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide?

The canonical SMILES for N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide is CN(CCNC(=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)CCN(C)CCNC(=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2.

What is the InChIKey of N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide?

The InChIKey is ACDQZGAIOXDAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N6O4/c1-47(19-17-43-41(51)35-23-31-25-9-3-5-11-27(25)39(49)29-13-7-15-33(45-35)37(29)31)21-22-48(2)20-18-44-42(52)36-24-32-26-10-4-6-12-28(26)40(50)30-14-8-16-34(46-36)38(30)32/h3-16,23-24H,17-22H2,1-2H3,(H,43,51)(H,44,52).

What are the key properties of N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide?

N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide has a molecular weight of 688.79 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[methyl-[2-[methyl-[2-[(8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carbonyl)amino]ethyl]amino]ethyl]amino]ethyl]-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-15-carboxamide is sourced from PubChem (CID 10818392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).