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

C21H24N4O2 — CID 4621906

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1cccn2c(=O)c3cc(C(=O)NCCC4=CCCCC4)n(C)c3nc12
InChIInChI=1S/C21H24N4O2/c1-14-7-6-12-25-18(14)23-19-16(21(25)27)13-17(24(19)2)20(26)22-11-10-15-8-4-3-5-9-15/h6-8,12-13H,3-5,9-11H2,1-2H3,(H,22,26)
InChIKeyAQWNUHZHAYADPZ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.11
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-6,10-dimethyl-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]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 4621906) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6,10-dimethyl-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]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID4621906
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1cccn2c(=O)c3cc(C(=O)NCCC4=CCCCC4)n(C)c3nc12
InChIInChI=1S/C21H24N4O2/c1-14-7-6-12-25-18(14)23-19-16(21(25)27)13-17(24(19)2)20(26)22-11-10-15-8-4-3-5-9-15/h6-8,12-13H,3-5,9-11H2,1-2H3,(H,22,26)
InChIKeyAQWNUHZHAYADPZ-UHFFFAOYSA-N
XLogP3.11
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.11
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]-6,10-dimethyl-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]-6,10-dimethyl-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]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 4621906) is N-[2-(cyclohexen-1-yl)ethyl]-6,10-dimethyl-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]-6,10-dimethyl-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]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is Cc1cccn2c(=O)c3cc(C(=O)NCCC4=CCCCC4)n(C)c3nc12.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is AQWNUHZHAYADPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-7-6-12-25-18(14)23-19-16(21(25)27)13-17(24(19)2)20(26)22-11-10-15-8-4-3-5-9-15/h6-8,12-13H,3-5,9-11H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6,10-dimethyl-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]-6,10-dimethyl-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 364.45 g/mol, XLogP of 3.11, 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]-6,10-dimethyl-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 4621906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).