3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide

C21H24N4O3 — CID 98138865

IUPAC3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide
SMILESCCn1cnc2cc(NC(=O)CCN3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)ccc21
InChIInChI=1S/C21H24N4O3/c1-2-24-11-22-15-10-14(5-6-16(15)24)23-17(26)7-8-25-20(27)18-12-3-4-13(9-12)19(18)21(25)28/h5-6,10-13,18-19H,2-4,7-9H2,1H3,(H,23,26)/t12-,13-,18-,19+/m0/s1
InChIKeyHAFYCJRPORWVQQ-BIPCEHGGSA-N
MW380.45 g/mol
LogP2.42
Rot. Bonds5

About 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide

3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide (PubChem CID 98138865) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide
PubChem CID98138865
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide
SMILESCCn1cnc2cc(NC(=O)CCN3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)ccc21
InChIInChI=1S/C21H24N4O3/c1-2-24-11-22-15-10-14(5-6-16(15)24)23-17(26)7-8-25-20(27)18-12-3-4-13(9-12)19(18)21(25)28/h5-6,10-13,18-19H,2-4,7-9H2,1H3,(H,23,26)/t12-,13-,18-,19+/m0/s1
InChIKeyHAFYCJRPORWVQQ-BIPCEHGGSA-N
XLogP2.42
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide with MolForge

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Related Compounds

N-(1-ethylbenzimidazol-5-yl)butanamide
CID 2973046
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
CID 21456066
N-(4-bromo-3-chlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98232761
N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 41039104
3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide
CID 18554798
N-(2,4-dimethylphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98214194
N-(2,4-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11893479
2-[1-(1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]-N-(1-ethylbenzimidazol-5-yl)acetamide
CID 175657170
N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98190117
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98331724
N-(2,4-dichlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 18153921
N-(1-ethylbenzimidazol-5-yl)thiophene-2-carboxamide
CID 828717

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide?
The IUPAC name of 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide (CID 98138865) is 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide.
What is the SMILES notation for 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide?
The canonical SMILES for 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide is CCn1cnc2cc(NC(=O)CCN3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)ccc21.
What is the InChIKey of 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide?
The InChIKey is HAFYCJRPORWVQQ-BIPCEHGGSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-24-11-22-15-10-14(5-6-16(15)24)23-17(26)7-8-25-20(27)18-12-3-4-13(9-12)19(18)21(25)28/h5-6,10-13,18-19H,2-4,7-9H2,1H3,(H,23,26)/t12-,13-,18-,19+/m0/s1.
What are the key properties of 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide?
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide has a molecular weight of 380.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1-ethylbenzimidazol-5-yl)propanamide is sourced from PubChem (CID 98138865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).