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

C26H21N3O3 — CID 52944858

IUPAC4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide
SMILESCc1ccnc2c(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)cc3)cccc12
InChIInChI=1S/C26H21N3O3/c1-14-11-12-27-23-19(14)3-2-4-20(23)28-24(30)15-7-9-18(10-8-15)29-25(31)21-16-5-6-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+
InChIKeyBLPUCTSDPCUHQQ-NEAWWFDSSA-N
MW423.47 g/mol
LogP4.11
Rot. Bonds3

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

4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide (PubChem CID 52944858) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide.

Molecular Properties

Compound Name4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide
PubChem CID52944858
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide
SMILESCc1ccnc2c(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)cc3)cccc12
InChIInChI=1S/C26H21N3O3/c1-14-11-12-27-23-19(14)3-2-4-20(23)28-24(30)15-7-9-18(10-8-15)29-25(31)21-16-5-6-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+
InChIKeyBLPUCTSDPCUHQQ-NEAWWFDSSA-N
XLogP4.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide?
The IUPAC name of 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide (CID 52944858) is 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide.
What is the SMILES notation for 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide?
The canonical SMILES for 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide is Cc1ccnc2c(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)cc3)cccc12.
What is the InChIKey of 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide?
The InChIKey is BLPUCTSDPCUHQQ-NEAWWFDSSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-14-11-12-27-23-19(14)3-2-4-20(23)28-24(30)15-7-9-18(10-8-15)29-25(31)21-16-5-6-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+.
What are the key properties of 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide?
4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide has a molecular weight of 423.47 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylquinolin-8-yl)benzamide is sourced from PubChem (CID 52944858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).