N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

C12H15N5O2 — CID 171471349

IUPACN-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
SMILESCNC(=O)c1ccc2c(n1)NC(=O)C1CNCCN21
InChIInChI=1S/C12H15N5O2/c1-13-11(18)7-2-3-8-10(15-7)16-12(19)9-6-14-4-5-17(8)9/h2-3,9,14H,4-6H2,1H3,(H,13,18)(H,15,16,19)
InChIKeyJPFBOPRKRISUDN-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.83
Rot. Bonds1

About N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (PubChem CID 171471349) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound NameN-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
PubChem CID171471349
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC NameN-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
SMILESCNC(=O)c1ccc2c(n1)NC(=O)C1CNCCN21
InChIInChI=1S/C12H15N5O2/c1-13-11(18)7-2-3-8-10(15-7)16-12(19)9-6-14-4-5-17(8)9/h2-3,9,14H,4-6H2,1H3,(H,13,18)(H,15,16,19)
InChIKeyJPFBOPRKRISUDN-UHFFFAOYSA-N
XLogP-0.83
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (CID 171471349) is N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is CNC(=O)c1ccc2c(n1)NC(=O)C1CNCCN21.
What is the InChIKey of N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is JPFBOPRKRISUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-13-11(18)7-2-3-8-10(15-7)16-12(19)9-6-14-4-5-17(8)9/h2-3,9,14H,4-6H2,1H3,(H,13,18)(H,15,16,19).
What are the key properties of N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?
N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 261.28 g/mol, XLogP of -0.83, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-oxo-1,6,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 171471349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).