N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide

C21H24N2O4 — CID 129438645

IUPACN-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3C2=C(C)C)c1
InChIInChI=1S/C21H24N2O4/c1-4-27-13-7-5-6-12(10-13)19(24)22-23-20(25)17-14-8-9-15(16(14)11(2)3)18(17)21(23)26/h5-7,10,14-15,17-18H,4,8-9H2,1-3H3,(H,22,24)/t14-,15-,17+,18+/m0/s1
InChIKeyHQKFNTWCLGDKGJ-CWLKWCNXSA-N
MW368.43 g/mol
LogP2.71
Rot. Bonds4

About N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide

N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide (PubChem CID 129438645) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide
PubChem CID129438645
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3C2=C(C)C)c1
InChIInChI=1S/C21H24N2O4/c1-4-27-13-7-5-6-12(10-13)19(24)22-23-20(25)17-14-8-9-15(16(14)11(2)3)18(17)21(23)26/h5-7,10,14-15,17-18H,4,8-9H2,1-3H3,(H,22,24)/t14-,15-,17+,18+/m0/s1
InChIKeyHQKFNTWCLGDKGJ-CWLKWCNXSA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide with MolForge

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Related Compounds

N-[(1R,2S,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-propylthiophene-3-carboxamide
CID 100688665
N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide
CID 98290754
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide
CID 51571769
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088
(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289479
methyl 3-ethoxybenzoate
CID 3267781
N-[4-[(3-ethoxybenzoyl)amino]phenyl]-3-methylbenzamide
CID 1361715
3-ethoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513246
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
N-(2-amino-4-methylphenyl)-3-ethoxybenzamide
CID 56773265

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide?
The IUPAC name of N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide (CID 129438645) is N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide.
What is the SMILES notation for N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide?
The canonical SMILES for N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3C2=C(C)C)c1.
What is the InChIKey of N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide?
The InChIKey is HQKFNTWCLGDKGJ-CWLKWCNXSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-27-13-7-5-6-12(10-13)19(24)22-23-20(25)17-14-8-9-15(16(14)11(2)3)18(17)21(23)26/h5-7,10,14-15,17-18H,4,8-9H2,1-3H3,(H,22,24)/t14-,15-,17+,18+/m0/s1.
What are the key properties of N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide?
N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide has a molecular weight of 368.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide is sourced from PubChem (CID 129438645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).