12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C34H26N4O2 — CID 56843318

IUPAC12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCC(C)n1nc2c(-c3ccc4c5c(n(C(C)C)nc35)-c3ccccc3C4=O)ccc3c2c1-c1ccccc1C3=O
InChIInChI=1S/C34H26N4O2/c1-17(2)37-31-21-9-5-7-11-23(21)33(39)25-15-13-19(29(35-37)27(25)31)20-14-16-26-28-30(20)36-38(18(3)4)32(28)22-10-6-8-12-24(22)34(26)40/h5-18H,1-4H3
InChIKeyQYYGOQAXQIIHNY-UHFFFAOYSA-N
MW522.61 g/mol
LogP7.64
Rot. Bonds3

About 12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 56843318) has the molecular formula C34H26N4O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID56843318
Molecular FormulaC34H26N4O2
Molecular Weight522.61 g/mol
Exact Mass522.21
IUPAC Name12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCC(C)n1nc2c(-c3ccc4c5c(n(C(C)C)nc35)-c3ccccc3C4=O)ccc3c2c1-c1ccccc1C3=O
InChIInChI=1S/C34H26N4O2/c1-17(2)37-31-21-9-5-7-11-23(21)33(39)25-15-13-19(29(35-37)27(25)31)20-14-16-26-28-30(20)36-38(18(3)4)32(28)22-10-6-8-12-24(22)34(26)40/h5-18H,1-4H3
InChIKeyQYYGOQAXQIIHNY-UHFFFAOYSA-N
XLogP7.64
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 56843318) is 12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is CC(C)n1nc2c(-c3ccc4c5c(n(C(C)C)nc35)-c3ccccc3C4=O)ccc3c2c1-c1ccccc1C3=O.
What is the InChIKey of 12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is QYYGOQAXQIIHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O2/c1-17(2)37-31-21-9-5-7-11-23(21)33(39)25-15-13-19(29(35-37)27(25)31)20-14-16-26-28-30(20)36-38(18(3)4)32(28)22-10-6-8-12-24(22)34(26)40/h5-18H,1-4H3.
What are the key properties of 12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-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-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 56843318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).