2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide

C21H21N3O4 — CID 18555446

IUPAC2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c2ncccc12
InChIInChI=1S/C21H21N3O4/c1-28-15-7-6-14(19-13(15)3-2-8-22-19)23-16(25)10-24-20(26)17-11-4-5-12(9-11)18(17)21(24)27/h2-3,6-8,11-12,17-18H,4-5,9-10H2,1H3,(H,23,25)/t11-,12-,17-,18+/m0/s1
InChIKeyVWTLHFPNKAAERG-GNTOHDJUSA-N
MW379.42 g/mol
LogP2.21
Rot. Bonds4

About 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide

2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide (PubChem CID 18555446) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide.

Molecular Properties

Compound Name2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide
PubChem CID18555446
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c2ncccc12
InChIInChI=1S/C21H21N3O4/c1-28-15-7-6-14(19-13(15)3-2-8-22-19)23-16(25)10-24-20(26)17-11-4-5-12(9-11)18(17)21(24)27/h2-3,6-8,11-12,17-18H,4-5,9-10H2,1H3,(H,23,25)/t11-,12-,17-,18+/m0/s1
InChIKeyVWTLHFPNKAAERG-GNTOHDJUSA-N
XLogP2.21
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide with MolForge

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Related Compounds

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(2-methoxyphenyl)acetamide
CID 2936859
N-(2,5-dimethoxyphenyl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 6600773
N-(2,5-dimethoxyphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98232752
N-(2,5-dimethoxyphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 2924640
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175667
2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
CID 6567252
2-[[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate
CID 11894243
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 6567246
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
(2S,4S)-4-fluoro-N-(5-methoxyquinolin-8-yl)-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 167943665
N-(3,4-dimethylphenyl)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 11870115
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide?
The IUPAC name of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide (CID 18555446) is 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide.
What is the SMILES notation for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide?
The canonical SMILES for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide is COc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c2ncccc12.
What is the InChIKey of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide?
The InChIKey is VWTLHFPNKAAERG-GNTOHDJUSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-28-15-7-6-14(19-13(15)3-2-8-22-19)23-16(25)10-24-20(26)17-11-4-5-12(9-11)18(17)21(24)27/h2-3,6-8,11-12,17-18H,4-5,9-10H2,1H3,(H,23,25)/t11-,12-,17-,18+/m0/s1.
What are the key properties of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide?
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide has a molecular weight of 379.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-methoxyquinolin-8-yl)acetamide is sourced from PubChem (CID 18555446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).