N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C20H22N4O2 — CID 3242584

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C20H22N4O2/c1-23-16(19(25)21-11-10-14-7-3-2-4-8-14)13-15-18(23)22-17-9-5-6-12-24(17)20(15)26/h5-7,9,12-13H,2-4,8,10-11H2,1H3,(H,21,25)
InChIKeyRQUTUHZADOXIRE-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.81
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 3242584) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID3242584
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C20H22N4O2/c1-23-16(19(25)21-11-10-14-7-3-2-4-8-14)13-15-18(23)22-17-9-5-6-12-24(17)20(15)26/h5-7,9,12-13H,2-4,8,10-11H2,1H3,(H,21,25)
InChIKeyRQUTUHZADOXIRE-UHFFFAOYSA-N
XLogP2.81
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 3242584) is N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is Cn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is RQUTUHZADOXIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-23-16(19(25)21-11-10-14-7-3-2-4-8-14)13-15-18(23)22-17-9-5-6-12-24(17)20(15)26/h5-7,9,12-13H,2-4,8,10-11H2,1H3,(H,21,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 3242584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).