(1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

C25H29N7O2 — CID 166632117

IUPAC(1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESCc1nnc2c(NC3CCN(C)CC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12
InChIInChI=1S/C25H29N7O2/c1-15-28-29-23-20(27-18-7-9-30(2)10-8-18)11-17(14-31(15)23)25(34)32-21-12-16-5-3-4-6-19(16)22(32)13-26-24(21)33/h3-6,11,14,18,21-22,27H,7-10,12-13H2,1-2H3,(H,26,33)/t21-,22-/m0/s1
InChIKeyWHORYVPQYHQXHH-VXKWHMMOSA-N
MW459.55 g/mol
LogP1.78
Rot. Bonds3

About (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

(1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (PubChem CID 166632117) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
PubChem CID166632117
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESCc1nnc2c(NC3CCN(C)CC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12
InChIInChI=1S/C25H29N7O2/c1-15-28-29-23-20(27-18-7-9-30(2)10-8-18)11-17(14-31(15)23)25(34)32-21-12-16-5-3-4-6-19(16)22(32)13-26-24(21)33/h3-6,11,14,18,21-22,27H,7-10,12-13H2,1-2H3,(H,26,33)/t21-,22-/m0/s1
InChIKeyWHORYVPQYHQXHH-VXKWHMMOSA-N
XLogP1.78
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-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 (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The IUPAC name of (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (CID 166632117) is (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.
What is the SMILES notation for (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The canonical SMILES for (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is Cc1nnc2c(NC3CCN(C)CC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12.
What is the InChIKey of (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The InChIKey is WHORYVPQYHQXHH-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-15-28-29-23-20(27-18-7-9-30(2)10-8-18)11-17(14-31(15)23)25(34)32-21-12-16-5-3-4-6-19(16)22(32)13-26-24(21)33/h3-6,11,14,18,21-22,27H,7-10,12-13H2,1-2H3,(H,26,33)/t21-,22-/m0/s1.
What are the key properties of (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
(1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one has a molecular weight of 459.55 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is sourced from PubChem (CID 166632117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).