tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C37H42N2O6 — CID 22265903

IUPACtert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(C2CCN(C(=O)c3cccc(C#Cc4ccc(O)cc4)c3)CC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H42N2O6/c1-36(2,3)44-34(42)39(35(43)45-37(4,5)6)25-28-10-8-11-30(24-28)29-19-21-38(22-20-29)33(41)31-12-7-9-27(23-31)14-13-26-15-17-32(40)18-16-26/h7-12,15-18,23-24,29,40H,19-22,25H2,1-6H3
InChIKeyHPKMDVYKURDDQM-UHFFFAOYSA-N
MW610.75 g/mol
LogP7.48
Rot. Bonds4

About tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 22265903) has the molecular formula C37H42N2O6 and a molecular weight of 610.75 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID22265903
Molecular FormulaC37H42N2O6
Molecular Weight610.75 g/mol
Exact Mass610.30
IUPAC Nametert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(C2CCN(C(=O)c3cccc(C#Cc4ccc(O)cc4)c3)CC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C37H42N2O6/c1-36(2,3)44-34(42)39(35(43)45-37(4,5)6)25-28-10-8-11-30(24-28)29-19-21-38(22-20-29)33(41)31-12-7-9-27(23-31)14-13-26-15-17-32(40)18-16-26/h7-12,15-18,23-24,29,40H,19-22,25H2,1-6H3
InChIKeyHPKMDVYKURDDQM-UHFFFAOYSA-N
XLogP7.48
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate
CID 69029739
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 69028913
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 22266034
tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate
CID 69028797
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride
CID 22266117
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid
CID 10143021
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 159822835
[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
CID 71005440
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
(3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone
CID 163533823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 22265903) is tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cccc(C2CCN(C(=O)c3cccc(C#Cc4ccc(O)cc4)c3)CC2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HPKMDVYKURDDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O6/c1-36(2,3)44-34(42)39(35(43)45-37(4,5)6)25-28-10-8-11-30(24-28)29-19-21-38(22-20-29)33(41)31-12-7-9-27(23-31)14-13-26-15-17-32(40)18-16-26/h7-12,15-18,23-24,29,40H,19-22,25H2,1-6H3.
What are the key properties of tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 610.75 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 22265903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).