N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide

C18H26N4O — CID 20919378

IUPACN-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide
SMILESCC(C)CCNC(=O)c1cnn2c3c(cnc12)CCCCCC3
InChIInChI=1S/C18H26N4O/c1-13(2)9-10-19-18(23)15-12-21-22-16-8-6-4-3-5-7-14(16)11-20-17(15)22/h11-13H,3-10H2,1-2H3,(H,19,23)
InChIKeyCFMHMFFNNKKGEJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.16
Rot. Bonds4

About N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide

N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide (PubChem CID 20919378) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide
PubChem CID20919378
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC NameN-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide
SMILESCC(C)CCNC(=O)c1cnn2c3c(cnc12)CCCCCC3
InChIInChI=1S/C18H26N4O/c1-13(2)9-10-19-18(23)15-12-21-22-16-8-6-4-3-5-7-14(16)11-20-17(15)22/h11-13H,3-10H2,1-2H3,(H,19,23)
InChIKeyCFMHMFFNNKKGEJ-UHFFFAOYSA-N
XLogP3.16
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
The IUPAC name of N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide (CID 20919378) is N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide is CC(C)CCNC(=O)c1cnn2c3c(cnc12)CCCCCC3.
What is the InChIKey of N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
The InChIKey is CFMHMFFNNKKGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-13(2)9-10-19-18(23)15-12-21-22-16-8-6-4-3-5-7-14(16)11-20-17(15)22/h11-13H,3-10H2,1-2H3,(H,19,23).
What are the key properties of N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 20919378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).