(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C25H35N9O3 — CID 166623362

About (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166623362) has the molecular formula C25H35N9O3 and a molecular weight of 509.62 g/mol. Its IUPAC name is (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

• Compound Name: (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166623362
• Molecular Formula: C25H35N9O3
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.29
• IUPAC Name: (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• SMILES: Cc1nc2n(n1)CCN(C(=O)c1cccn3cnnc13)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C
• InChI: InChI=1S/C25H35N9O3/c1-16(2)14-20-23-27-18(4)30-34(23)13-12-32(10-7-9-21(35)31(5)17(3)24(36)28-20)25(37)19-8-6-11-33-15-26-29-22(19)33/h6,8,11,15-17,20H,7,9-10,12-14H2,1-5H3,(H,28,36)/t17-,20+/m0/s1
• InChIKey: ZMOUYGIBSNZYQA-FXAWDEMLSA-N
• XLogP: 1.62
• TPSA: 130.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The IUPAC name of (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166623362) is (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

What is the SMILES notation for (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The canonical SMILES for (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)c1cccn3cnnc13)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C.

What is the InChIKey of (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is ZMOUYGIBSNZYQA-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H35N9O3/c1-16(2)14-20-23-27-18(4)30-34(23)13-12-32(10-7-9-21(35)31(5)17(3)24(36)28-20)25(37)19-8-6-11-33-15-26-29-22(19)33/h6,8,11,15-17,20H,7,9-10,12-14H2,1-5H3,(H,28,36)/t17-,20+/m0/s1.

What are the key properties of (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 509.62 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166623362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).