2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide

C24H25N5O4 — CID 98131745

IUPAC2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide
SMILESCc1cc2ccccc2n2c(=O)n(CCNC(=O)CN3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)nc12
InChIInChI=1S/C24H25N5O4/c1-13-10-14-4-2-3-5-17(14)29-21(13)26-28(24(29)33)9-8-25-18(30)12-27-22(31)19-15-6-7-16(11-15)20(19)23(27)32/h2-5,10,15-16,19-20H,6-9,11-12H2,1H3,(H,25,30)/t15-,16-,19-,20+/m0/s1
InChIKeyHVJHKAVTDOABKM-CPLUKWAASA-N
MW447.50 g/mol
LogP1.10
Rot. Bonds5

About 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide

2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide (PubChem CID 98131745) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 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-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide
PubChem CID98131745
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide
SMILESCc1cc2ccccc2n2c(=O)n(CCNC(=O)CN3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)nc12
InChIInChI=1S/C24H25N5O4/c1-13-10-14-4-2-3-5-17(14)29-21(13)26-28(24(29)33)9-8-25-18(30)12-27-22(31)19-15-6-7-16(11-15)20(19)23(27)32/h2-5,10,15-16,19-20H,6-9,11-12H2,1H3,(H,25,30)/t15-,16-,19-,20+/m0/s1
InChIKeyHVJHKAVTDOABKM-CPLUKWAASA-N
XLogP1.10
TPSA105.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide?
The IUPAC name of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide (CID 98131745) is 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]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-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide is Cc1cc2ccccc2n2c(=O)n(CCNC(=O)CN3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)nc12.
What is the InChIKey of 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide?
The InChIKey is HVJHKAVTDOABKM-CPLUKWAASA-N. The full InChI is InChI=1S/C24H25N5O4/c1-13-10-14-4-2-3-5-17(14)29-21(13)26-28(24(29)33)9-8-25-18(30)12-27-22(31)19-15-6-7-16(11-15)20(19)23(27)32/h2-5,10,15-16,19-20H,6-9,11-12H2,1H3,(H,25,30)/t15-,16-,19-,20+/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-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide?
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide has a molecular weight of 447.50 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]acetamide is sourced from PubChem (CID 98131745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).