tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid

C41H50N4O5 — CID 157367369

IUPACtert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid
SMILESCC(C)(C)OC(=O)n1nccc1-c1cccc(CC(=O)c2cccc(CN3CCCCC3)c2)c1.O=C(O)c1cccc(CN2CCCCC2)c1
InChIInChI=1S/C28H33N3O3.C13H17NO2/c1-28(2,3)34-27(33)31-25(13-14-29-31)23-11-7-9-21(17-23)19-26(32)24-12-8-10-22(18-24)20-30-15-5-4-6-16-30;15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h7-14,17-18H,4-6,15-16,19-20H2,1-3H3;4-6,9H,1-3,7-8,10H2,(H,15,16)
InChIKeyBJIOXQIMMXCRKU-UHFFFAOYSA-N
MW678.87 g/mol
LogP8.12
Rot. Bonds9

About tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid

tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid (PubChem CID 157367369) has the molecular formula C41H50N4O5 and a molecular weight of 678.87 g/mol. Its IUPAC name is tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Nametert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid
PubChem CID157367369
Molecular FormulaC41H50N4O5
Molecular Weight678.87 g/mol
Exact Mass678.38
IUPAC Nametert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid
SMILESCC(C)(C)OC(=O)n1nccc1-c1cccc(CC(=O)c2cccc(CN3CCCCC3)c2)c1.O=C(O)c1cccc(CN2CCCCC2)c1
InChIInChI=1S/C28H33N3O3.C13H17NO2/c1-28(2,3)34-27(33)31-25(13-14-29-31)23-11-7-9-21(17-23)19-26(32)24-12-8-10-22(18-24)20-30-15-5-4-6-16-30;15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h7-14,17-18H,4-6,15-16,19-20H2,1-3H3;4-6,9H,1-3,7-8,10H2,(H,15,16)
InChIKeyBJIOXQIMMXCRKU-UHFFFAOYSA-N
XLogP8.12
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
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CID 157103833
tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate
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tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
CID 147155826
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate
CID 110089858
tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate
CID 174177335
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid?
The IUPAC name of tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid (CID 157367369) is tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid?
The canonical SMILES for tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid is CC(C)(C)OC(=O)n1nccc1-c1cccc(CC(=O)c2cccc(CN3CCCCC3)c2)c1.O=C(O)c1cccc(CN2CCCCC2)c1.
What is the InChIKey of tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid?
The InChIKey is BJIOXQIMMXCRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3.C13H17NO2/c1-28(2,3)34-27(33)31-25(13-14-29-31)23-11-7-9-21(17-23)19-26(32)24-12-8-10-22(18-24)20-30-15-5-4-6-16-30;15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h7-14,17-18H,4-6,15-16,19-20H2,1-3H3;4-6,9H,1-3,7-8,10H2,(H,15,16).
What are the key properties of tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid?
tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid has a molecular weight of 678.87 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 157367369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).