tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate

C36H45N3O5 — CID 69028913

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCC(c1ccccc1)c1cncc(C(=O)N2CCC(c3cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)CC2)c1
InChIInChI=1S/C36H45N3O5/c1-25(27-13-9-8-10-14-27)30-21-31(23-37-22-30)32(40)38-18-16-28(17-19-38)29-15-11-12-26(20-29)24-39(33(41)43-35(2,3)4)34(42)44-36(5,6)7/h8-15,20-23,25,28H,16-19,24H2,1-7H3
InChIKeyUNOJJQKAZGCFCZ-UHFFFAOYSA-N
MW599.77 g/mol
LogP7.93
Rot. Bonds6

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate (PubChem CID 69028913) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate
PubChem CID69028913
Molecular FormulaC36H45N3O5
Molecular Weight599.77 g/mol
Exact Mass599.34
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCC(c1ccccc1)c1cncc(C(=O)N2CCC(c3cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)CC2)c1
InChIInChI=1S/C36H45N3O5/c1-25(27-13-9-8-10-14-27)30-21-31(23-37-22-30)32(40)38-18-16-28(17-19-38)29-15-11-12-26(20-29)24-39(33(41)43-35(2,3)4)34(42)44-36(5,6)7/h8-15,20-23,25,28H,16-19,24H2,1-7H3
InChIKeyUNOJJQKAZGCFCZ-UHFFFAOYSA-N
XLogP7.93
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride
CID 67192901
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
[4-[5-(aminomethyl)thiophen-2-yl]piperidin-1-yl]-[5-(1-phenylethyl)-3-pyridinyl]methanone
CID 69030903
[4-[5-(aminomethyl)thiophen-2-yl]piperidin-1-yl]-[5-(1-phenylethyl)-3-pyridinyl]methanone;dihydrochloride
CID 69030902
tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate
CID 69028797
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
(5-hydroxy-3-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 63859040
[5-(2-phenylethenyl)-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
CID 174395737
[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
CID 71005440
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate is CC(c1ccccc1)c1cncc(C(=O)N2CCC(c3cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)CC2)c1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is UNOJJQKAZGCFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O5/c1-25(27-13-9-8-10-14-27)30-21-31(23-37-22-30)32(40)38-18-16-28(17-19-38)29-15-11-12-26(20-29)24-39(33(41)43-35(2,3)4)34(42)44-36(5,6)7/h8-15,20-23,25,28H,16-19,24H2,1-7H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 599.77 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 69028913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).