(3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane

C29H28N2O — CID 102587230

IUPAC(3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
SMILESCC[C@@]12CN3CC[C@H]1C[C@@H]3[C@H](c1ccnc3ccc(-c4cccc5ccccc45)cc13)O2
InChIInChI=1S/C29H28N2O/c1-2-29-18-31-15-13-21(29)17-27(31)28(32-29)24-12-14-30-26-11-10-20(16-25(24)26)23-9-5-7-19-6-3-4-8-22(19)23/h3-12,14,16,21,27-28H,2,13,15,17-18H2,1H3/t21-,27+,28-,29+/m0/s1
InChIKeyLTWNUJLZZHSRJU-MHTDFPPDSA-N
MW420.56 g/mol
LogP6.37
Rot. Bonds3

About (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane

(3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane (PubChem CID 102587230) has the molecular formula C29H28N2O and a molecular weight of 420.56 g/mol. Its IUPAC name is (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane.

Molecular Properties

Compound Name(3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
PubChem CID102587230
Molecular FormulaC29H28N2O
Molecular Weight420.56 g/mol
Exact Mass420.22
IUPAC Name(3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
SMILESCC[C@@]12CN3CC[C@H]1C[C@@H]3[C@H](c1ccnc3ccc(-c4cccc5ccccc45)cc13)O2
InChIInChI=1S/C29H28N2O/c1-2-29-18-31-15-13-21(29)17-27(31)28(32-29)24-12-14-30-26-11-10-20(16-25(24)26)23-9-5-7-19-6-3-4-8-22(19)23/h3-12,14,16,21,27-28H,2,13,15,17-18H2,1H3/t21-,27+,28-,29+/m0/s1
InChIKeyLTWNUJLZZHSRJU-MHTDFPPDSA-N
XLogP6.37
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane 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 (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The IUPAC name of (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane (CID 102587230) is (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane.
What is the SMILES notation for (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The canonical SMILES for (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane is CC[C@@]12CN3CC[C@H]1C[C@@H]3[C@H](c1ccnc3ccc(-c4cccc5ccccc45)cc13)O2.
What is the InChIKey of (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The InChIKey is LTWNUJLZZHSRJU-MHTDFPPDSA-N. The full InChI is InChI=1S/C29H28N2O/c1-2-29-18-31-15-13-21(29)17-27(31)28(32-29)24-12-14-30-26-11-10-20(16-25(24)26)23-9-5-7-19-6-3-4-8-22(19)23/h3-12,14,16,21,27-28H,2,13,15,17-18H2,1H3/t21-,27+,28-,29+/m0/s1.
What are the key properties of (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
(3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane has a molecular weight of 420.56 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane is sourced from PubChem (CID 102587230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).