2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide

C25H23N3O3 — CID 98232040

IUPAC2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)ccc21
InChIInChI=1S/C25H23N3O3/c1-2-27-19-6-4-3-5-17(19)18-12-16(9-10-20(18)27)26-21(29)13-28-24(30)22-14-7-8-15(11-14)23(22)25(28)31/h3-10,12,14-15,22-23H,2,11,13H2,1H3,(H,26,29)/t14-,15-,22-,23+/m0/s1
InChIKeyJMUJDCYJVZZTIE-NONVMONDSA-N
MW413.48 g/mol
LogP3.56
Rot. Bonds4

About 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide

2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide (PubChem CID 98232040) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide
PubChem CID98232040
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)ccc21
InChIInChI=1S/C25H23N3O3/c1-2-27-19-6-4-3-5-17(19)18-12-16(9-10-20(18)27)26-21(29)13-28-24(30)22-14-7-8-15(11-14)23(22)25(28)31/h3-10,12,14-15,22-23H,2,11,13H2,1H3,(H,26,29)/t14-,15-,22-,23+/m0/s1
InChIKeyJMUJDCYJVZZTIE-NONVMONDSA-N
XLogP3.56
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.56
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'}

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Related Compounds

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide
CID 98378552
N-dibenzofuran-3-yl-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 11901390
N-dibenzofuran-3-yl-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 7393941
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)acetamide
CID 19133815
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 51406091
N-(9-ethylcarbazol-3-yl)-2-sulfanylacetamide
CID 54424608
N-(3-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98193630
N-(3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23310387
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide
CID 98511447
N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98535911
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 7336702

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide?
The IUPAC name of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide (CID 98232040) is 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide.
What is the SMILES notation for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide?
The canonical SMILES for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide is CCn1c2ccccc2c2cc(NC(=O)CN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)ccc21.
What is the InChIKey of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide?
The InChIKey is JMUJDCYJVZZTIE-NONVMONDSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-2-27-19-6-4-3-5-17(19)18-12-16(9-10-20(18)27)26-21(29)13-28-24(30)22-14-7-8-15(11-14)23(22)25(28)31/h3-10,12,14-15,22-23H,2,11,13H2,1H3,(H,26,29)/t14-,15-,22-,23+/m0/s1.
What are the key properties of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide?
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide has a molecular weight of 413.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-ethylcarbazol-3-yl)acetamide is sourced from PubChem (CID 98232040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).