(1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H19N3O2 — CID 23306153

IUPAC(1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccnc2c(NCN3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)cccc12
InChIInChI=1S/C20H19N3O2/c1-11-7-8-21-18-14(11)3-2-4-15(18)22-10-23-19(24)16-12-5-6-13(9-12)17(16)20(23)25/h2-8,12-13,16-17,22H,9-10H2,1H3/t12-,13-,16+,17+/m1/s1
InChIKeyZYRMKHIZHFILFG-OMNBBPDLSA-N
MW333.39 g/mol
LogP2.72
Rot. Bonds3

About (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23306153) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23306153
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccnc2c(NCN3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)cccc12
InChIInChI=1S/C20H19N3O2/c1-11-7-8-21-18-14(11)3-2-4-15(18)22-10-23-19(24)16-12-5-6-13(9-12)17(16)20(23)25/h2-8,12-13,16-17,22H,9-10H2,1H3/t12-,13-,16+,17+/m1/s1
InChIKeyZYRMKHIZHFILFG-OMNBBPDLSA-N
XLogP2.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.72
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'}

Analyze (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione 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 (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23306153) is (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccnc2c(NCN3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)cccc12.
What is the InChIKey of (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZYRMKHIZHFILFG-OMNBBPDLSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-11-7-8-21-18-14(11)3-2-4-15(18)22-10-23-19(24)16-12-5-6-13(9-12)17(16)20(23)25/h2-8,12-13,16-17,22H,9-10H2,1H3/t12-,13-,16+,17+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 333.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23306153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).