(6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one

C17H20N8O — CID 146686540

IUPAC(6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one
SMILESC[C@@H]1CCn2cc(nn2)[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C17H20N8O/c1-11-4-7-23-10-13(21-22-23)14-3-2-6-24(14)15-5-8-25-16(20-15)12(9-18-25)17(26)19-11/h5,8-11,14H,2-4,6-7H2,1H3,(H,19,26)/t11-,14-/m1/s1
InChIKeyPSRYWRSSAVXJCD-BXUZGUMPSA-N
MW352.40 g/mol
LogP1.18
Rot. Bonds

About (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one

(6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one (PubChem CID 146686540) has the molecular formula C17H20N8O and a molecular weight of 352.40 g/mol. Its IUPAC name is (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one.

Molecular Properties

Compound Name(6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one
PubChem CID146686540
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name(6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one
SMILESC[C@@H]1CCn2cc(nn2)[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C17H20N8O/c1-11-4-7-23-10-13(21-22-23)14-3-2-6-24(14)15-5-8-25-16(20-15)12(9-18-25)17(26)19-11/h5,8-11,14H,2-4,6-7H2,1H3,(H,19,26)/t11-,14-/m1/s1
InChIKeyPSRYWRSSAVXJCD-BXUZGUMPSA-N
XLogP1.18
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-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 (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one?
The IUPAC name of (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one (CID 146686540) is (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one.
What is the SMILES notation for (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one?
The canonical SMILES for (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one is C[C@@H]1CCn2cc(nn2)[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.
What is the InChIKey of (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one?
The InChIKey is PSRYWRSSAVXJCD-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H20N8O/c1-11-4-7-23-10-13(21-22-23)14-3-2-6-24(14)15-5-8-25-16(20-15)12(9-18-25)17(26)19-11/h5,8-11,14H,2-4,6-7H2,1H3,(H,19,26)/t11-,14-/m1/s1.
What are the key properties of (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one?
(6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one has a molecular weight of 352.40 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,13R)-13-methyl-2,8,9,10,14,18,19,22-octazapentacyclo[14.5.2.17,10.02,6.019,23]tetracosa-1(22),7(24),8,16(23),17,20-hexaen-15-one is sourced from PubChem (CID 146686540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).