12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

C34H26N4O2 — CID 170841107

About 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one (PubChem CID 170841107) has the molecular formula C34H26N4O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one.

Molecular Properties

• Compound Name: 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
• PubChem CID: 170841107
• Molecular Formula: C34H26N4O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.21
• IUPAC Name: 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
• SMILES: CC(C)n1nc2c3c(cccc31)C(=O)c1ccc(-c3ccc4c5c(nn(C(C)C)c35)-c3ccccc3C4=O)cc1-2
• InChI: InChI=1S/C34H26N4O2/c1-17(2)37-27-11-7-10-24-28(27)31(35-37)26-16-19(12-13-23(26)34(24)40)20-14-15-25-29-30(36-38(18(3)4)32(20)29)21-8-5-6-9-22(21)33(25)39/h5-18H,1-4H3
• InChIKey: TWBBIPHHAOYBMM-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 69.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?

The IUPAC name of 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one (CID 170841107) is 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one.

What is the SMILES notation for 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?

The canonical SMILES for 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one is CC(C)n1nc2c3c(cccc31)C(=O)c1ccc(-c3ccc4c5c(nn(C(C)C)c35)-c3ccccc3C4=O)cc1-2.

What is the InChIKey of 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?

The InChIKey is TWBBIPHHAOYBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O2/c1-17(2)37-27-11-7-10-24-28(27)31(35-37)26-16-19(12-13-23(26)34(24)40)20-14-15-25-29-30(36-38(18(3)4)32(20)29)21-8-5-6-9-22(21)33(25)39/h5-18H,1-4H3.

What are the key properties of 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?

12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one has a molecular weight of 522.61 g/mol, XLogP of 7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(8-oxo-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-4-yl)-14-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 170841107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).