tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate

C26H31N3O3 — CID 24947445

IUPACtert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc3ccccc23)CC1COCc1ccccc1
InChIInChI=1S/C26H31N3O3/c1-26(2,3)32-25(30)29-16-15-28(24-13-14-27-23-12-8-7-11-22(23)24)17-21(29)19-31-18-20-9-5-4-6-10-20/h4-14,21H,15-19H2,1-3H3
InChIKeyJZBRWAAKJHUYLK-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.88
Rot. Bonds5

About tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate

tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate (PubChem CID 24947445) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate
PubChem CID24947445
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nametert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc3ccccc23)CC1COCc1ccccc1
InChIInChI=1S/C26H31N3O3/c1-26(2,3)32-25(30)29-16-15-28(24-13-14-27-23-12-8-7-11-22(23)24)17-21(29)19-31-18-20-9-5-4-6-10-20/h4-14,21H,15-19H2,1-3H3
InChIKeyJZBRWAAKJHUYLK-UHFFFAOYSA-N
XLogP4.88
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate
CID 24947264
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
tert-butyl N-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)carbamate
CID 172826509
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl (2R)-2-(phenylmethoxymethyl)-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 118576806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate (CID 24947445) is tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc3ccccc23)CC1COCc1ccccc1.
What is the InChIKey of tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate?
The InChIKey is JZBRWAAKJHUYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(2,3)32-25(30)29-16-15-28(24-13-14-27-23-12-8-7-11-22(23)24)17-21(29)19-31-18-20-9-5-4-6-10-20/h4-14,21H,15-19H2,1-3H3.
What are the key properties of tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate?
tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate is sourced from PubChem (CID 24947445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).