tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate

C31H34N2O4 — CID 146471154

IUPACtert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(-c3ccc4cccnc4c3)cc2)CC12CCN(C(=O)C1(O)CC1)CC2
InChIInChI=1S/C31H34N2O4/c1-28(2,3)37-27(35)31(20-29(31)14-17-33(18-15-29)26(34)30(36)12-13-30)24-10-8-21(9-11-24)23-7-6-22-5-4-16-32-25(22)19-23/h4-11,16,19,36H,12-15,17-18,20H2,1-3H3
InChIKeyMHYGZBJVQFNVIO-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate

tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 146471154) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID146471154
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Nametert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(-c3ccc4cccnc4c3)cc2)CC12CCN(C(=O)C1(O)CC1)CC2
InChIInChI=1S/C31H34N2O4/c1-28(2,3)37-27(35)31(20-29(31)14-17-33(18-15-29)26(34)30(36)12-13-30)24-10-8-21(9-11-24)23-7-6-22-5-4-16-32-25(22)19-23/h4-11,16,19,36H,12-15,17-18,20H2,1-3H3
InChIKeyMHYGZBJVQFNVIO-UHFFFAOYSA-N
XLogP5.02
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-cyano-2-(4-quinolin-7-ylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 146471062
tert-butyl 3-hydroxy-3-quinolin-6-ylazetidine-1-carboxylate
CID 103775238
tert-butyl 4-hydroxy-3,3-dimethyl-4-(7-methylquinolin-6-yl)piperidine-1-carboxylate
CID 177017600
3-quinolin-7-ylbenzoic acid
CID 81224892
tert-butyl (3S)-3-methyl-6-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964
tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
CID 142414052
(2R)-2-[2-fluoro-4-(2-methylphenyl)phenyl]-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 146504876
tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate
CID 146470991
tert-butyl benzo[g]quinoline-7-carboxylate
CID 141276812
ethyl 6-quinolin-7-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
CID 135125393
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[5-(2-methoxyquinolin-6-yl)-2-pyridinyl]methanone
CID 118621557
4,4-dimethyl-1-quinolin-7-ylcyclohexan-1-ol
CID 81216208

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate (CID 146471154) is tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate is CC(C)(C)OC(=O)C1(c2ccc(-c3ccc4cccnc4c3)cc2)CC12CCN(C(=O)C1(O)CC1)CC2.
What is the InChIKey of tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is MHYGZBJVQFNVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-28(2,3)37-27(35)31(20-29(31)14-17-33(18-15-29)26(34)30(36)12-13-30)24-10-8-21(9-11-24)23-7-6-22-5-4-16-32-25(22)19-23/h4-11,16,19,36H,12-15,17-18,20H2,1-3H3.
What are the key properties of tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate?
tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1-hydroxycyclopropanecarbonyl)-2-(4-quinolin-7-ylphenyl)-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 146471154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).