5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide

C16H17N7O2 — CID 86299348

IUPAC5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESCOc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)CCNC3
InChIInChI=1S/C16H17N7O2/c1-25-12-3-5-19-7-11(12)21-16(24)13-14(17)22-23-8-9-6-18-4-2-10(9)20-15(13)23/h3,5,7-8,18H,2,4,6H2,1H3,(H2,17,22)(H,21,24)
InChIKeyPCAAPBUAJOZGRY-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.61
Rot. Bonds3

About 5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide

5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (PubChem CID 86299348) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
PubChem CID86299348
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESCOc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)CCNC3
InChIInChI=1S/C16H17N7O2/c1-25-12-3-5-19-7-11(12)21-16(24)13-14(17)22-23-8-9-6-18-4-2-10(9)20-15(13)23/h3,5,7-8,18H,2,4,6H2,1H3,(H2,17,22)(H,21,24)
InChIKeyPCAAPBUAJOZGRY-UHFFFAOYSA-N
XLogP0.61
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The IUPAC name of 5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (CID 86299348) is 5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for 5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The canonical SMILES for 5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is COc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)CCNC3.
What is the InChIKey of 5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The InChIKey is PCAAPBUAJOZGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c1-25-12-3-5-19-7-11(12)21-16(24)13-14(17)22-23-8-9-6-18-4-2-10(9)20-15(13)23/h3,5,7-8,18H,2,4,6H2,1H3,(H2,17,22)(H,21,24).
What are the key properties of 5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 86299348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).