12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C14H13N7O — CID 46198719

IUPAC12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4cnn(C)c4)n3c2n1
InChIInChI=1S/C14H13N7O/c1-8-12-19-18-10-4-5-11(22-3)17-14(10)21(12)13(16-8)9-6-15-20(2)7-9/h4-7H,1-3H3
InChIKeyZTLYWCQMXCNZHB-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.39
Rot. Bonds2

About 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 46198719) has the molecular formula C14H13N7O and a molecular weight of 295.31 g/mol. Its IUPAC name is 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID46198719
Molecular FormulaC14H13N7O
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4cnn(C)c4)n3c2n1
InChIInChI=1S/C14H13N7O/c1-8-12-19-18-10-4-5-11(22-3)17-14(10)21(12)13(16-8)9-6-15-20(2)7-9/h4-7H,1-3H3
InChIKeyZTLYWCQMXCNZHB-UHFFFAOYSA-N
XLogP1.39
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

3-(2,5-dichlorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 59321218
12-methoxy-3-(2-methoxy-3-pyridinyl)-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46199327
3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 86298450
12-methoxy-5,7-dimethyl-3-pyridin-4-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629579
7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831367
3-bromo-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648403
12-methoxy-5,7-dimethyl-3-(3-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42630307
5-(12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-N,N-dimethylpyridin-2-amine
CID 68917633
5-methoxy-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine
CID 65485621
4-(4-methoxyphenyl)-1-methylpyrazole
CID 4101323
12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648679
2-(6-methoxypyridazin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
CID 106715684

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 46198719) is 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nnc3c(C)nc(-c4cnn(C)c4)n3c2n1.
What is the InChIKey of 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is ZTLYWCQMXCNZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O/c1-8-12-19-18-10-4-5-11(22-3)17-14(10)21(12)13(16-8)9-6-15-20(2)7-9/h4-7H,1-3H3.
What are the key properties of 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 295.31 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 46198719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).