N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide

C25H30N2O3 — CID 53276634

IUPACN-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
SMILESO=C(CC(c1ccccc1)N1C(=O)C2C3C=CC(CC3)C2C1=O)NC1CCCCC1
InChIInChI=1S/C25H30N2O3/c28-21(26-19-9-5-2-6-10-19)15-20(16-7-3-1-4-8-16)27-24(29)22-17-11-12-18(14-13-17)23(22)25(27)30/h1,3-4,7-8,11-12,17-20,22-23H,2,5-6,9-10,13-15H2,(H,26,28)
InChIKeyBJPJEFWAULKKDA-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.76
Rot. Bonds5

About N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide

N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide (PubChem CID 53276634) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
PubChem CID53276634
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC NameN-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
SMILESO=C(CC(c1ccccc1)N1C(=O)C2C3C=CC(CC3)C2C1=O)NC1CCCCC1
InChIInChI=1S/C25H30N2O3/c28-21(26-19-9-5-2-6-10-19)15-20(16-7-3-1-4-8-16)27-24(29)22-17-11-12-18(14-13-17)23(22)25(27)30/h1,3-4,7-8,11-12,17-20,22-23H,2,5-6,9-10,13-15H2,(H,26,28)
InChIKeyBJPJEFWAULKKDA-UHFFFAOYSA-N
XLogP3.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.76
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

N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)propanamide
CID 54774711
(3R)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethyl-3-phenylpropanamide
CID 98304893
(3S)-N-benzyl-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
CID 98304908
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-pyridin-2-ylpropanamide
CID 98304977
(1R,2S,6S,7R)-4-[(1R)-3-oxo-1-phenyl-3-piperidin-1-ylpropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304918
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 98305014
(3S)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethyl-3-phenylpropanamide
CID 98304900
(3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
CID 129450089
(3R)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 129450244
(3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 98305028
(1R,2S,6R,7R)-4-[(1R)-3-morpholin-4-yl-3-oxo-1-phenylpropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304912
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304488

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide (CID 53276634) is N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide is O=C(CC(c1ccccc1)N1C(=O)C2C3C=CC(CC3)C2C1=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide?
The InChIKey is BJPJEFWAULKKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c28-21(26-19-9-5-2-6-10-19)15-20(16-7-3-1-4-8-16)27-24(29)22-17-11-12-18(14-13-17)23(22)25(27)30/h1,3-4,7-8,11-12,17-20,22-23H,2,5-6,9-10,13-15H2,(H,26,28).
What are the key properties of N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide?
N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide has a molecular weight of 406.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide is sourced from PubChem (CID 53276634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).