1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide

C16H14N4O — CID 141159978

IUPAC1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide
SMILESNC(=O)C1=CN2C=C3N=CC4=C(CCC=C4)N3C=C2C=C1
InChIInChI=1S/C16H14N4O/c17-16(21)12-5-6-13-9-20-14-4-2-1-3-11(14)7-18-15(20)10-19(13)8-12/h1,3,5-10H,2,4H2,(H2,17,21)
InChIKeyPTRIKSLLTVFTMX-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.87
Rot. Bonds1

About 1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide

1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide (PubChem CID 141159978) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide.

Molecular Properties

Compound Name1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide
PubChem CID141159978
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide
SMILESNC(=O)C1=CN2C=C3N=CC4=C(CCC=C4)N3C=C2C=C1
InChIInChI=1S/C16H14N4O/c17-16(21)12-5-6-13-9-20-14-4-2-1-3-11(14)7-18-15(20)10-19(13)8-12/h1,3,5-10H,2,4H2,(H2,17,21)
InChIKeyPTRIKSLLTVFTMX-UHFFFAOYSA-N
XLogP1.87
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide?
The IUPAC name of 1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide (CID 141159978) is 1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide.
What is the SMILES notation for 1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide?
The canonical SMILES for 1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide is NC(=O)C1=CN2C=C3N=CC4=C(CCC=C4)N3C=C2C=C1.
What is the InChIKey of 1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide?
The InChIKey is PTRIKSLLTVFTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-16(21)12-5-6-13-9-20-14-4-2-1-3-11(14)7-18-15(20)10-19(13)8-12/h1,3,5-10H,2,4H2,(H2,17,21).
What are the key properties of 1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide?
1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide has a molecular weight of 278.32 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),5,8,10,13,15,17-heptaene-14-carboxamide is sourced from PubChem (CID 141159978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).