tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate

C28H39F2N3O3 — CID 123510301

IUPACtert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate
SMILESCC1(C)CC(=O)C2C(=NC(C3CCN(C(=O)OC(C)(C)C)CC3)=C(C#N)C2C2CCC(F)(F)CC2)C1
InChIInChI=1S/C28H39F2N3O3/c1-26(2,3)36-25(35)33-12-8-18(9-13-33)24-19(16-31)22(17-6-10-28(29,30)11-7-17)23-20(32-24)14-27(4,5)15-21(23)34/h17-18,22-23H,6-15H2,1-5H3
InChIKeyCQTBLCMCRRNWKV-UHFFFAOYSA-N
MW503.63 g/mol
LogP6.31
Rot. Bonds2

About tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate (PubChem CID 123510301) has the molecular formula C28H39F2N3O3 and a molecular weight of 503.63 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate
PubChem CID123510301
Molecular FormulaC28H39F2N3O3
Molecular Weight503.63 g/mol
Exact Mass503.30
IUPAC Nametert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate
SMILESCC1(C)CC(=O)C2C(=NC(C3CCN(C(=O)OC(C)(C)C)CC3)=C(C#N)C2C2CCC(F)(F)CC2)C1
InChIInChI=1S/C28H39F2N3O3/c1-26(2,3)36-25(35)33-12-8-18(9-13-33)24-19(16-31)22(17-6-10-28(29,30)11-7-17)23-20(32-24)14-27(4,5)15-21(23)34/h17-18,22-23H,6-15H2,1-5H3
InChIKeyCQTBLCMCRRNWKV-UHFFFAOYSA-N
XLogP6.31
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate
CID 118209055
4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate
CID 174244942
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 125451649
tert-butyl 4-(5-cyanothiophen-2-yl)piperidine-1-carboxylate
CID 178075956
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-cyano-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 57425738
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate (CID 123510301) is tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate is CC1(C)CC(=O)C2C(=NC(C3CCN(C(=O)OC(C)(C)C)CC3)=C(C#N)C2C2CCC(F)(F)CC2)C1.
What is the InChIKey of tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate?
The InChIKey is CQTBLCMCRRNWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N3O3/c1-26(2,3)36-25(35)33-12-8-18(9-13-33)24-19(16-31)22(17-6-10-28(29,30)11-7-17)23-20(32-24)14-27(4,5)15-21(23)34/h17-18,22-23H,6-15H2,1-5H3.
What are the key properties of tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate has a molecular weight of 503.63 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123510301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).