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

C18H19N3O5 — CID 18554798

IUPAC3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O5/c22-14(19-12-3-5-13(6-4-12)21(25)26)7-8-20-17(23)15-10-1-2-11(9-10)16(15)18(20)24/h3-6,10-11,15-16H,1-2,7-9H2,(H,19,22)/t10-,11-,15-,16-/m0/s1
InChIKeyCTLRFYLARKOCDB-GREKMHCPSA-N
MW357.37 g/mol
LogP1.95
Rot. Bonds5

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

3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 18554798) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide
PubChem CID18554798
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O5/c22-14(19-12-3-5-13(6-4-12)21(25)26)7-8-20-17(23)15-10-1-2-11(9-10)16(15)18(20)24/h3-6,10-11,15-16H,1-2,7-9H2,(H,19,22)/t10-,11-,15-,16-/m0/s1
InChIKeyCTLRFYLARKOCDB-GREKMHCPSA-N
XLogP1.95
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
CID 21456066
[2-(3-nitroanilino)-2-oxoethyl] 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945624
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 2950913
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 11893168
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-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
CID 22107718
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-naphthalen-1-ylpropanamide
CID 50904275
2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 21176100
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 6567246
2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)acetamide
CID 7014575
N-(2,4-dichlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11892046

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide (CID 18554798) is 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide is O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide?
The InChIKey is CTLRFYLARKOCDB-GREKMHCPSA-N. The full InChI is InChI=1S/C18H19N3O5/c22-14(19-12-3-5-13(6-4-12)21(25)26)7-8-20-17(23)15-10-1-2-11(9-10)16(15)18(20)24/h3-6,10-11,15-16H,1-2,7-9H2,(H,19,22)/t10-,11-,15-,16-/m0/s1.
What are the key properties of 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide?
3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 357.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 18554798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).