11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide

C17H22N4O2 — CID 3010440

IUPAC11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide
SMILESCC(C)=CCN1Cc2c(C(N)=O)ccc3[nH]c(=O)n(c23)CC1C
InChIInChI=1S/C17H22N4O2/c1-10(2)6-7-20-9-13-12(16(18)22)4-5-14-15(13)21(8-11(20)3)17(23)19-14/h4-6,11H,7-9H2,1-3H3,(H2,18,22)(H,19,23)
InChIKeyIUSMZPSMHFLRLY-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.60
Rot. Bonds3

About 11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide

11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide (PubChem CID 3010440) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide.

Molecular Properties

Compound Name11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide
PubChem CID3010440
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide
SMILESCC(C)=CCN1Cc2c(C(N)=O)ccc3[nH]c(=O)n(c23)CC1C
InChIInChI=1S/C17H22N4O2/c1-10(2)6-7-20-9-13-12(16(18)22)4-5-14-15(13)21(8-11(20)3)17(23)19-14/h4-6,11H,7-9H2,1-3H3,(H2,18,22)(H,19,23)
InChIKeyIUSMZPSMHFLRLY-UHFFFAOYSA-N
XLogP1.60
TPSA84.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide?
The IUPAC name of 11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide (CID 3010440) is 11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide.
What is the SMILES notation for 11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide?
The canonical SMILES for 11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide is CC(C)=CCN1Cc2c(C(N)=O)ccc3[nH]c(=O)n(c23)CC1C.
What is the InChIKey of 11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide?
The InChIKey is IUSMZPSMHFLRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-10(2)6-7-20-9-13-12(16(18)22)4-5-14-15(13)21(8-11(20)3)17(23)19-14/h4-6,11H,7-9H2,1-3H3,(H2,18,22)(H,19,23).
What are the key properties of 11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide?
11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carboxamide is sourced from PubChem (CID 3010440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).