(2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide

C26H41N5O5 — CID 70150604

IUPAC(2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide
SMILESCNC(=O)C[C@@H]1CN(Cc2ccc(OC)c(OC)c2)C(=O)[C@@H](CC(C)C)N1C(=O)NN1CCCCC1
InChIInChI=1S/C26H41N5O5/c1-18(2)13-21-25(33)29(16-19-9-10-22(35-4)23(14-19)36-5)17-20(15-24(32)27-3)31(21)26(34)28-30-11-7-6-8-12-30/h9-10,14,18,20-21H,6-8,11-13,15-17H2,1-5H3,(H,27,32)(H,28,34)/t20-,21-/m1/s1
InChIKeyHRESKTBHXFKINW-NHCUHLMSSA-N
MW503.64 g/mol
LogP2.38
Rot. Bonds9

About (2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide

(2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide (PubChem CID 70150604) has the molecular formula C26H41N5O5 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide
PubChem CID70150604
Molecular FormulaC26H41N5O5
Molecular Weight503.64 g/mol
Exact Mass503.31
IUPAC Name(2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide
SMILESCNC(=O)C[C@@H]1CN(Cc2ccc(OC)c(OC)c2)C(=O)[C@@H](CC(C)C)N1C(=O)NN1CCCCC1
InChIInChI=1S/C26H41N5O5/c1-18(2)13-21-25(33)29(16-19-9-10-22(35-4)23(14-19)36-5)17-20(15-24(32)27-3)31(21)26(34)28-30-11-7-6-8-12-30/h9-10,14,18,20-21H,6-8,11-13,15-17H2,1-5H3,(H,27,32)(H,28,34)/t20-,21-/m1/s1
InChIKeyHRESKTBHXFKINW-NHCUHLMSSA-N
XLogP2.38
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide
CID 70123810
(2S,6S)-N-cyclohexyl-4-[(3,5-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-6-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperazine-1-carboxamide
CID 10166886
2-[(2R,5S)-5-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-1-methylpyrrolidin-2-yl]-N-methylacetamide
CID 165420701
4-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113109976
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8721119
3-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1,3-oxazolidin-2-one
CID 154721473
2-(3,4-dimethoxyphenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]acetamide
CID 110349084
2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(2-methylpropyl)acetamide
CID 75490972
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841
4-[2-(3,4-dimethoxyphenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812118
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide?
The IUPAC name of (2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide (CID 70150604) is (2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide?
The canonical SMILES for (2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide is CNC(=O)C[C@@H]1CN(Cc2ccc(OC)c(OC)c2)C(=O)[C@@H](CC(C)C)N1C(=O)NN1CCCCC1.
What is the InChIKey of (2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide?
The InChIKey is HRESKTBHXFKINW-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H41N5O5/c1-18(2)13-21-25(33)29(16-19-9-10-22(35-4)23(14-19)36-5)17-20(15-24(32)27-3)31(21)26(34)28-30-11-7-6-8-12-30/h9-10,14,18,20-21H,6-8,11-13,15-17H2,1-5H3,(H,27,32)(H,28,34)/t20-,21-/m1/s1.
What are the key properties of (2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide?
(2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[(3,4-dimethoxyphenyl)methyl]-6-[2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 70150604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).