15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

C49H64N6O6 — CID 158773704

About 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (PubChem CID 158773704) has the molecular formula C49H64N6O6 and a molecular weight of 833.09 g/mol. Its IUPAC name is 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.

Molecular Properties

• Compound Name: 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
• PubChem CID: 158773704
• Molecular Formula: C49H64N6O6
• Molecular Weight: 833.09 g/mol
• Exact Mass: 832.49
• IUPAC Name: 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
• SMILES: C.C.C.C.CNCCN(C)CCN1C(=O)c2ccc(OC)c3cc4ccccc4c(c23)C1=O.COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)CCN)C2=O
• InChI: InChI=1S/C23H25N3O3.C22H23N3O3.4CH4/c1-24-10-11-25(2)12-13-26-22(27)17-8-9-19(29-3)18-14-15-6-4-5-7-16(15)21(20(17)18)23(26)28;1-24(10-9-23)11-12-25-21(26)16-7-8-18(28-2)17-13-14-5-3-4-6-15(14)20(19(16)17)22(25)27;;;;/h4-9,14,24H,10-13H2,1-3H3;3-8,13H,9-12,23H2,1-2H3;4*1H4
• InChIKey: IQEXTGMBZQMSSO-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 137.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.09
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?

The IUPAC name of 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (CID 158773704) is 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.

What is the SMILES notation for 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?

The canonical SMILES for 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is C.C.C.C.CNCCN(C)CCN1C(=O)c2ccc(OC)c3cc4ccccc4c(c23)C1=O.COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)CCN)C2=O.

What is the InChIKey of 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?

The InChIKey is IQEXTGMBZQMSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.C22H23N3O3.4CH4/c1-24-10-11-25(2)12-13-26-22(27)17-8-9-19(29-3)18-14-15-6-4-5-7-16(15)21(20(17)18)23(26)28;1-24(10-9-23)11-12-25-21(26)16-7-8-18(28-2)17-13-14-5-3-4-6-15(14)20(19(16)17)22(25)27;;;;/h4-9,14,24H,10-13H2,1-3H3;3-8,13H,9-12,23H2,1-2H3;4*1H4.

What are the key properties of 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?

15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione has a molecular weight of 833.09 g/mol, XLogP of 7.78, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-[2-aminoethyl(methyl)amino]ethyl]-10-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione;methane;10-methoxy-15-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is sourced from PubChem (CID 158773704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).