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

C18H17N7O2 — CID 166631254

IUPAC(1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-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)nn12
InChIInChI=1S/C18H17N7O2/c1-9-21-22-16-12(19)7-13(23-25(9)16)18(27)24-14-6-10-4-2-3-5-11(10)15(24)8-20-17(14)26/h2-5,7,14-15H,6,8,19H2,1H3,(H,20,26)/t14-,15-/m0/s1
InChIKeyRNMUWJXNHYJGEP-GJZGRUSLSA-N
MW363.38 g/mol
LogP0.25
Rot. Bonds1

About (1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-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-b]pyridazine-6-carbonyl)-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (PubChem CID 166631254) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is (1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-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-b]pyridazine-6-carbonyl)-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
PubChem CID166631254
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name(1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-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)nn12
InChIInChI=1S/C18H17N7O2/c1-9-21-22-16-12(19)7-13(23-25(9)16)18(27)24-14-6-10-4-2-3-5-11(10)15(24)8-20-17(14)26/h2-5,7,14-15H,6,8,19H2,1H3,(H,20,26)/t14-,15-/m0/s1
InChIKeyRNMUWJXNHYJGEP-GJZGRUSLSA-N
XLogP0.25
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one with MolForge

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Related Compounds

2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
CID 1100830
(1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 162422436
(1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 162422438
(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(2-methylpiperidin-1-yl)methanone
CID 3113006
(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
ethyl 4-{[(3,4-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl)carbonyl]amino}piperidine-1-carboxylate
CID 3240698
11-Benzyl-13-[(dimethylamino)methyl]-7-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
CID 11850439
5,7-Dimethyl-2-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidine
CID 24791154
4-(4-Aminophenyl)-11-benzyl-7,13-dimethyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
CID 44401831
N-[8-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide
CID 155534678
(1R,9S,12R)-13-[8-[3-(4,4-difluoropiperidin-1-yl)propylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 166631191
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-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-b]pyridazine-6-carbonyl)-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (CID 166631254) is (1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-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-b]pyridazine-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-b]pyridazine-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)nn12.
What is the InChIKey of (1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The InChIKey is RNMUWJXNHYJGEP-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H17N7O2/c1-9-21-22-16-12(19)7-13(23-25(9)16)18(27)24-14-6-10-4-2-3-5-11(10)15(24)8-20-17(14)26/h2-5,7,14-15H,6,8,19H2,1H3,(H,20,26)/t14-,15-/m0/s1.
What are the key properties of (1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-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-b]pyridazine-6-carbonyl)-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one has a molecular weight of 363.38 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 7 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-b]pyridazine-6-carbonyl)-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is sourced from PubChem (CID 166631254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).