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

C25H21N3O3 — CID 56587957

IUPAC4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide
SMILESO=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C25H21N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,8-12,16-17,20-21H,6-7,13H2,(H,27,29)/t16-,17+,20-,21+
InChIKeyLFGACFGWTJMDPZ-ALFLXDJESA-N
MW411.46 g/mol
LogP4.02
Rot. Bonds3

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

4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide (PubChem CID 56587957) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide.

Molecular Properties

Compound Name4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide
PubChem CID56587957
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide
SMILESO=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C25H21N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,8-12,16-17,20-21H,6-7,13H2,(H,27,29)/t16-,17+,20-,21+
InChIKeyLFGACFGWTJMDPZ-ALFLXDJESA-N
XLogP4.02
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

IWR-1-endo
CID 44483163
IWR-1-exo
CID 1163034
7-Pyridin-3-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
CID 5330677
7-Pyridin-4-yl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
CID 5330678
4-(cyclohexylamino)-N-quinolin-3-ylbenzamide
CID 44450288
4-[methyl(octyl)amino]-N-quinolin-3-ylbenzamide
CID 44450313
4-[hexyl(methyl)amino]-N-quinolin-3-ylbenzamide
CID 44450322
4-[butyl(methyl)amino]-N-quinolin-3-ylbenzamide
CID 44450336
4-[(3ar,4s,7r,7as)-1,3-Dioxo-1,3,3a,4,7,7a-Hexahydro-2h-4,7-Methanoisoindol-2-Yl]-N-(4-Methylquinolin-8-Yl)benzamide
CID 52944858
2-Quinolin-8-ylisoindole-1,3-dione
CID 615346
4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide
CID 45271453
3-Methyl-~{n}-[2-(4-Methylpiperazin-1-Yl)-5-Quinolin-3-Yl-Phenyl]benzamide
CID 91995965

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide?
The IUPAC name of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide (CID 56587957) is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide.
What is the SMILES notation for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide?
The canonical SMILES for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide is O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide?
The InChIKey is LFGACFGWTJMDPZ-ALFLXDJESA-N. The full InChI is InChI=1S/C25H21N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,8-12,16-17,20-21H,6-7,13H2,(H,27,29)/t16-,17+,20-,21+.
What are the key properties of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide?
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide has a molecular weight of 411.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-quinolin-8-ylbenzamide is sourced from PubChem (CID 56587957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).