tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate

C26H30N2O3 — CID 145214070

IUPACtert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(O)c1ccc(-c2cnc3ccccc3c2)cc1
InChIInChI=1S/C26H30N2O3/c1-26(2,3)31-25(30)28-15-7-6-10-23(28)24(29)19-13-11-18(12-14-19)21-16-20-8-4-5-9-22(20)27-17-21/h4-5,8-9,11-14,16-17,23-24,29H,6-7,10,15H2,1-3H3
InChIKeyGSNOKVWDPAHLRC-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.72
Rot. Bonds3

About tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 145214070) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate
PubChem CID145214070
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Nametert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(O)c1ccc(-c2cnc3ccccc3c2)cc1
InChIInChI=1S/C26H30N2O3/c1-26(2,3)31-25(30)28-15-7-6-10-23(28)24(29)19-13-11-18(12-14-19)21-16-20-8-4-5-9-22(20)27-17-21/h4-5,8-9,11-14,16-17,23-24,29H,6-7,10,15H2,1-3H3
InChIKeyGSNOKVWDPAHLRC-UHFFFAOYSA-N
XLogP5.72
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 2-quinolin-6-ylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate (CID 145214070) is tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(O)c1ccc(-c2cnc3ccccc3c2)cc1.
What is the InChIKey of tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is GSNOKVWDPAHLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-26(2,3)31-25(30)28-15-7-6-10-23(28)24(29)19-13-11-18(12-14-19)21-16-20-8-4-5-9-22(20)27-17-21/h4-5,8-9,11-14,16-17,23-24,29H,6-7,10,15H2,1-3H3.
What are the key properties of tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 145214070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).