methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate

C11H9N5O2 — CID 171487720

IUPACmethyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate
SMILESCOC(=O)c1ccc2nc(N)c3cncn3c2n1
InChIInChI=1S/C11H9N5O2/c1-18-11(17)7-3-2-6-10(15-7)16-5-13-4-8(16)9(12)14-6/h2-5H,1H3,(H2,12,14)
InChIKeyHRNONTYDHSSIAJ-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.65
Rot. Bonds1

About methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate

methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate (PubChem CID 171487720) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate
PubChem CID171487720
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Namemethyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate
SMILESCOC(=O)c1ccc2nc(N)c3cncn3c2n1
InChIInChI=1S/C11H9N5O2/c1-18-11(17)7-3-2-6-10(15-7)16-5-13-4-8(16)9(12)14-6/h2-5H,1H3,(H2,12,14)
InChIKeyHRNONTYDHSSIAJ-UHFFFAOYSA-N
XLogP0.65
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate with MolForge

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Related Compounds

methyl 6-amino-5-(trifluoromethyl)pyridine-2-carboxylate
CID 131465361
methyl 3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylate
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methyl 5-amino-6-iodopyridine-2-carboxylate
CID 53485922
methyl 3-amino-[1,2]oxazolo[5,4-b]pyridine-6-carboxylate
CID 118867675
methyl 3-[(3,5-dichloro-2-pyridinyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22485014
methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate
CID 135084161
methyl 4-aminoimidazo[1,5-a]pyrimidine-3-carboxylate
CID 76849877
methyl 5,8-dimethylimidazo[1,5-a]pyridine-6-carboxylate
CID 167289498
1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
CID 123371321
methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 175368073
methyl 3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22387749
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate?
The IUPAC name of methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate (CID 171487720) is methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate.
What is the SMILES notation for methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate?
The canonical SMILES for methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate is COC(=O)c1ccc2nc(N)c3cncn3c2n1.
What is the InChIKey of methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate?
The InChIKey is HRNONTYDHSSIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c1-18-11(17)7-3-2-6-10(15-7)16-5-13-4-8(16)9(12)14-6/h2-5H,1H3,(H2,12,14).
What are the key properties of methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate?
methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate has a molecular weight of 243.23 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 171487720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).