N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide

C21H24N4O2 — CID 22553474

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
SMILESCC(C(=O)NCCC1=CCCCC1)n1c(=O)c2cccn2c2cccnc21
InChIInChI=1S/C21H24N4O2/c1-15(20(26)23-13-11-16-7-3-2-4-8-16)25-19-17(9-5-12-22-19)24-14-6-10-18(24)21(25)27/h5-7,9-10,12,14-15H,2-4,8,11,13H2,1H3,(H,23,26)
InChIKeyDAJMOLINQZKJHH-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.22
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide (PubChem CID 22553474) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
PubChem CID22553474
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
SMILESCC(C(=O)NCCC1=CCCCC1)n1c(=O)c2cccn2c2cccnc21
InChIInChI=1S/C21H24N4O2/c1-15(20(26)23-13-11-16-7-3-2-4-8-16)25-19-17(9-5-12-22-19)24-14-6-10-18(24)21(25)27/h5-7,9-10,12,14-15H,2-4,8,11,13H2,1H3,(H,23,26)
InChIKeyDAJMOLINQZKJHH-UHFFFAOYSA-N
XLogP3.22
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.22
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]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide with MolForge

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 126457793
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 22522632
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
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(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32753435
N-[2-(cyclohexen-1-yl)ethyl]imidazo[1,2-a]pyridine-8-carboxamide
CID 110704348
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-pyrazol-1-ylpropanamide
CID 131924118
N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxypyridine-2-carboxamide
CID 113229799
N-[2-(cyclohexen-1-yl)ethyl]-3-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 110647531
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dimethyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)propanamide
CID 92898875
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
N-[2-(cyclohexen-1-yl)ethyl]-2-phenylpropanamide
CID 71304909
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidine-4-carboxamide
CID 50781383

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide (CID 22553474) is N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide is CC(C(=O)NCCC1=CCCCC1)n1c(=O)c2cccn2c2cccnc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
The InChIKey is DAJMOLINQZKJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15(20(26)23-13-11-16-7-3-2-4-8-16)25-19-17(9-5-12-22-19)24-14-6-10-18(24)21(25)27/h5-7,9-10,12,14-15H,2-4,8,11,13H2,1H3,(H,23,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide has a molecular weight of 364.45 g/mol, XLogP of 3.22, 5 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]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide is sourced from PubChem (CID 22553474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).