N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

C24H26N2O3 — CID 98230352

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESO=C(NCCC1=CCCCC1)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1
InChIInChI=1S/C24H26N2O3/c27-22(25-12-11-15-5-2-1-3-6-15)18-7-4-8-19(14-18)26-23(28)20-16-9-10-17(13-16)21(20)24(26)29/h4-5,7-10,14,16-17,20-21H,1-3,6,11-13H2,(H,25,27)/t16-,17-,20-,21+/m0/s1
InChIKeyPVUQIHKFFIJRCE-IDPBPBMLSA-N
MW390.48 g/mol
LogP3.62
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 98230352) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID98230352
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESO=C(NCCC1=CCCCC1)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1
InChIInChI=1S/C24H26N2O3/c27-22(25-12-11-15-5-2-1-3-6-15)18-7-4-8-19(14-18)26-23(28)20-16-9-10-17(13-16)21(20)24(26)29/h4-5,7-10,14,16-17,20-21H,1-3,6,11-13H2,(H,25,27)/t16-,17-,20-,21+/m0/s1
InChIKeyPVUQIHKFFIJRCE-IDPBPBMLSA-N
XLogP3.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109052412
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109052413
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109052414
N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide
CID 84557098
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109052462
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide
CID 2932126
3-[2-(cyclopenten-1-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 106173095
4-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 43515270
3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide
CID 46652282
N-(2,3-dimethylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947183

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 98230352) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is O=C(NCCC1=CCCCC1)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is PVUQIHKFFIJRCE-IDPBPBMLSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-22(25-12-11-15-5-2-1-3-6-15)18-7-4-8-19(14-18)26-23(28)20-16-9-10-17(13-16)21(20)24(26)29/h4-5,7-10,14,16-17,20-21H,1-3,6,11-13H2,(H,25,27)/t16-,17-,20-,21+/m0/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 390.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 98230352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).