(1R,9S)-13-(8-amino-3-methyl-[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

C19H18N6O2 — CID 162422437

IUPAC(1R,9S)-13-(8-amino-3-methyl-[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(N)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12
InChIInChI=1S/C19H18N6O2/c1-10-22-23-17-14(20)6-12(9-24(10)17)19(27)25-15-7-11-4-2-3-5-13(11)16(25)8-21-18(15)26/h2-6,9,15-16H,7-8,20H2,1H3,(H,21,26)/t15-,16-/m0/s1
InChIKeyMHYBWRVBBIRKIQ-HOTGVXAUSA-N
MW362.39 g/mol
LogP0.86
Rot. Bonds1

About (1R,9S)-13-(8-amino-3-methyl-[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-(8-amino-3-methyl-[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 162422437) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is (1R,9S)-13-(8-amino-3-methyl-[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-(8-amino-3-methyl-[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 CID162422437
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name(1R,9S)-13-(8-amino-3-methyl-[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(N)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12
InChIInChI=1S/C19H18N6O2/c1-10-22-23-17-14(20)6-12(9-24(10)17)19(27)25-15-7-11-4-2-3-5-13(11)16(25)8-21-18(15)26/h2-6,9,15-16H,7-8,20H2,1H3,(H,21,26)/t15-,16-/m0/s1
InChIKeyMHYBWRVBBIRKIQ-HOTGVXAUSA-N
XLogP0.86
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-13-(8-amino-3-methyl-[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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-13-(8-amino-3-methyl-[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-(8-amino-3-methyl-[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 162422437) is (1R,9S)-13-(8-amino-3-methyl-[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-(8-amino-3-methyl-[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-(8-amino-3-methyl-[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(N)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12.
What is the InChIKey of (1R,9S)-13-(8-amino-3-methyl-[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 MHYBWRVBBIRKIQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-10-22-23-17-14(20)6-12(9-24(10)17)19(27)25-15-7-11-4-2-3-5-13(11)16(25)8-21-18(15)26/h2-6,9,15-16H,7-8,20H2,1H3,(H,21,26)/t15-,16-/m0/s1.
What are the key properties of (1R,9S)-13-(8-amino-3-methyl-[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-(8-amino-3-methyl-[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 362.39 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-13-(8-amino-3-methyl-[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 162422437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).