2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one

C37H48N2O4 — CID 155286505

IUPAC2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(CN2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2C)CC1
InChIInChI=1S/C37H48N2O4/c1-28(2)37(40)38-21-19-30(20-22-38)23-39-24-34(41-25-31-13-7-4-8-14-31)36(43-27-33-17-11-6-12-18-33)35(29(39)3)42-26-32-15-9-5-10-16-32/h4-18,28-30,34-36H,19-27H2,1-3H3/t29-,34+,35-,36-/m1/s1
InChIKeyZUXDKSYARUTQJV-WQZSUXSPSA-N
MW584.80 g/mol
LogP6.34
Rot. Bonds12

About 2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 155286505) has the molecular formula C37H48N2O4 and a molecular weight of 584.80 g/mol. Its IUPAC name is 2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID155286505
Molecular FormulaC37H48N2O4
Molecular Weight584.80 g/mol
Exact Mass584.36
IUPAC Name2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(CN2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2C)CC1
InChIInChI=1S/C37H48N2O4/c1-28(2)37(40)38-21-19-30(20-22-38)23-39-24-34(41-25-31-13-7-4-8-14-31)36(43-27-33-17-11-6-12-18-33)35(29(39)3)42-26-32-15-9-5-10-16-32/h4-18,28-30,34-36H,19-27H2,1-3H3/t29-,34+,35-,36-/m1/s1
InChIKeyZUXDKSYARUTQJV-WQZSUXSPSA-N
XLogP6.34
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155721185
[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 155721033
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine
CID 155721114
2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 175706798
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine
CID 155286497
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 155286796
tert-butyl (3S)-3-[[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 157039774
(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155286620
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 155721008
[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol
CID 155286524
(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
CID 155286705
(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 175844519

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 155286505) is 2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(CN2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2C)CC1.
What is the InChIKey of 2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is ZUXDKSYARUTQJV-WQZSUXSPSA-N. The full InChI is InChI=1S/C37H48N2O4/c1-28(2)37(40)38-21-19-30(20-22-38)23-39-24-34(41-25-31-13-7-4-8-14-31)36(43-27-33-17-11-6-12-18-33)35(29(39)3)42-26-32-15-9-5-10-16-32/h4-18,28-30,34-36H,19-27H2,1-3H3/t29-,34+,35-,36-/m1/s1.
What are the key properties of 2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 584.80 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 155286505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).