tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate

C26H37N3O3 — CID 141116433

IUPACtert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1CC(c1cnc2ccccc2c1)C1(O)CCCCC1
InChIInChI=1S/C26H37N3O3/c1-25(2,3)32-24(30)29-14-13-27-18-21(29)16-22(26(31)11-7-4-8-12-26)20-15-19-9-5-6-10-23(19)28-17-20/h5-6,9-10,15,17,21-22,27,31H,4,7-8,11-14,16,18H2,1-3H3
InChIKeyHWBRJZCJCHTFAO-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate

tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate (PubChem CID 141116433) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate
PubChem CID141116433
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Nametert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1CC(c1cnc2ccccc2c1)C1(O)CCCCC1
InChIInChI=1S/C26H37N3O3/c1-25(2,3)32-24(30)29-14-13-27-18-21(29)16-22(26(31)11-7-4-8-12-26)20-15-19-9-5-6-10-23(19)28-17-20/h5-6,9-10,15,17,21-22,27,31H,4,7-8,11-14,16,18H2,1-3H3
InChIKeyHWBRJZCJCHTFAO-UHFFFAOYSA-N
XLogP4.61
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(2-piperazin-1-yl-1-quinolin-3-ylethyl)cyclohexan-1-ol
CID 11256286
tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
CID 84707228
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
CID 141100068
1-[hydroxy(quinolin-3-yl)methyl]cycloheptan-1-ol
CID 103452070
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl 2-(2-oxoethyl)piperazine-1-carboxylate
CID 156743978
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate
CID 177207047
tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate
CID 145214070
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate
CID 175814346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate (CID 141116433) is tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1CC(c1cnc2ccccc2c1)C1(O)CCCCC1.
What is the InChIKey of tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate?
The InChIKey is HWBRJZCJCHTFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-25(2,3)32-24(30)29-14-13-27-18-21(29)16-22(26(31)11-7-4-8-12-26)20-15-19-9-5-6-10-23(19)28-17-20/h5-6,9-10,15,17,21-22,27,31H,4,7-8,11-14,16,18H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate?
tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 141116433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).