1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide

C13H18N4O — CID 164590488

IUPAC1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide
SMILESNC(=O)C1=CN2C(=CC1)CN1CC3CC3CN2C1
InChIInChI=1S/C13H18N4O/c14-13(18)9-1-2-12-7-15-4-10-3-11(10)5-16(8-15)17(12)6-9/h2,6,10-11H,1,3-5,7-8H2,(H2,14,18)
InChIKeyQYDXSYCPDJQOLQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.09
Rot. Bonds1

About 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide

1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide (PubChem CID 164590488) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide
PubChem CID164590488
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide
SMILESNC(=O)C1=CN2C(=CC1)CN1CC3CC3CN2C1
InChIInChI=1S/C13H18N4O/c14-13(18)9-1-2-12-7-15-4-10-3-11(10)5-16(8-15)17(12)6-9/h2,6,10-11H,1,3-5,7-8H2,(H2,14,18)
InChIKeyQYDXSYCPDJQOLQ-UHFFFAOYSA-N
XLogP0.09
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide?
The IUPAC name of 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide (CID 164590488) is 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide.
What is the SMILES notation for 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide?
The canonical SMILES for 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide is NC(=O)C1=CN2C(=CC1)CN1CC3CC3CN2C1.
What is the InChIKey of 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide?
The InChIKey is QYDXSYCPDJQOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-13(18)9-1-2-12-7-15-4-10-3-11(10)5-16(8-15)17(12)6-9/h2,6,10-11H,1,3-5,7-8H2,(H2,14,18).
What are the key properties of 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide?
1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 164590488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).