tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H30N2O3 — CID 171962752

IUPACtert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1c(C2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccc2cccnc12
InChIInChI=1S/C23H30N2O3/c1-15-19(11-10-16-7-6-12-24-20(15)16)23(27)13-17-8-5-9-18(14-23)25(17)21(26)28-22(2,3)4/h6-7,10-12,17-18,27H,5,8-9,13-14H2,1-4H3
InChIKeyMMBMPBAYNCVGQZ-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.68
Rot. Bonds1

About tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171962752) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171962752
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Nametert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1c(C2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccc2cccnc12
InChIInChI=1S/C23H30N2O3/c1-15-19(11-10-16-7-6-12-24-20(15)16)23(27)13-17-8-5-9-18(14-23)25(17)21(26)28-22(2,3)4/h6-7,10-12,17-18,27H,5,8-9,13-14H2,1-4H3
InChIKeyMMBMPBAYNCVGQZ-UHFFFAOYSA-N
XLogP4.68
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate 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 tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171962752) is tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1c(C2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccc2cccnc12.
What is the InChIKey of tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MMBMPBAYNCVGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15-19(11-10-16-7-6-12-24-20(15)16)23(27)13-17-8-5-9-18(14-23)25(17)21(26)28-22(2,3)4/h6-7,10-12,17-18,27H,5,8-9,13-14H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171962752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).