tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate

C29H31N3O2 — CID 146471062

IUPACtert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(C#N)(c1ccc(-c3ccc4cccnc4c3)cc1)C2
InChIInChI=1S/C29H31N3O2/c1-27(2,3)34-26(33)32-15-12-28(13-16-32)18-29(19-28,20-30)24-10-8-21(9-11-24)23-7-6-22-5-4-14-31-25(22)17-23/h4-11,14,17H,12-13,15-16,18-19H2,1-3H3
InChIKeyMCHLZAUWRMOULB-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.47
Rot. Bonds2

About tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 146471062) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID146471062
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Nametert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(C#N)(c1ccc(-c3ccc4cccnc4c3)cc1)C2
InChIInChI=1S/C29H31N3O2/c1-27(2,3)34-26(33)32-15-12-28(13-16-32)18-29(19-28,20-30)24-10-8-21(9-11-24)23-7-6-22-5-4-14-31-25(22)17-23/h4-11,14,17H,12-13,15-16,18-19H2,1-3H3
InChIKeyMCHLZAUWRMOULB-UHFFFAOYSA-N
XLogP6.47
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 146471154
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
CID 142414052
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl 3-hydroxy-3-quinolin-6-ylazetidine-1-carboxylate
CID 103775238
tert-butyl 2-amino-2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
CID 137433030
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
quinolin-7-yl 2-methyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170666412
tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane
CID 143699084
tert-butyl (3S)-3-methyl-6-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964
tert-butyl 4-hydroxy-3,3-dimethyl-4-(7-methylquinolin-6-yl)piperidine-1-carboxylate
CID 177017600

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 146471062) is tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(C#N)(c1ccc(-c3ccc4cccnc4c3)cc1)C2.
What is the InChIKey of tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is MCHLZAUWRMOULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-27(2,3)34-26(33)32-15-12-28(13-16-32)18-29(19-28,20-30)24-10-8-21(9-11-24)23-7-6-22-5-4-14-31-25(22)17-23/h4-11,14,17H,12-13,15-16,18-19H2,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 146471062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).