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

C25H39N5O5 — CID 70123810

IUPAC6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide
SMILESCOc1ccc(CN2CC(CC(N)=O)N(C(=O)NN3CCCCC3)C(CC(C)C)C2=O)cc1OC
InChIInChI=1S/C25H39N5O5/c1-17(2)12-20-24(32)28(15-18-8-9-21(34-3)22(13-18)35-4)16-19(14-23(26)31)30(20)25(33)27-29-10-6-5-7-11-29/h8-9,13,17,19-20H,5-7,10-12,14-16H2,1-4H3,(H2,26,31)(H,27,33)
InChIKeyANFHCSCXRUKLQO-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.12
Rot. Bonds9

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

6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide (PubChem CID 70123810) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is 6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide
PubChem CID70123810
Molecular FormulaC25H39N5O5
Molecular Weight489.62 g/mol
Exact Mass489.30
IUPAC Name6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide
SMILESCOc1ccc(CN2CC(CC(N)=O)N(C(=O)NN3CCCCC3)C(CC(C)C)C2=O)cc1OC
InChIInChI=1S/C25H39N5O5/c1-17(2)12-20-24(32)28(15-18-8-9-21(34-3)22(13-18)35-4)16-19(14-23(26)31)30(20)25(33)27-29-10-6-5-7-11-29/h8-9,13,17,19-20H,5-7,10-12,14-16H2,1-4H3,(H2,26,31)(H,27,33)
InChIKeyANFHCSCXRUKLQO-UHFFFAOYSA-N
XLogP2.12
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
4-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113109976
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
3-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1,3-oxazolidin-2-one
CID 154721473
4-[2-(3,4-dimethoxyphenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812118
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-3-carboxylate
CID 112531591
1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,3-diazinan-2-one
CID 59011747
N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 167436527
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide?
The IUPAC name of 6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide (CID 70123810) is 6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for 6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide?
The canonical SMILES for 6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide is COc1ccc(CN2CC(CC(N)=O)N(C(=O)NN3CCCCC3)C(CC(C)C)C2=O)cc1OC.
What is the InChIKey of 6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide?
The InChIKey is ANFHCSCXRUKLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O5/c1-17(2)12-20-24(32)28(15-18-8-9-21(34-3)22(13-18)35-4)16-19(14-23(26)31)30(20)25(33)27-29-10-6-5-7-11-29/h8-9,13,17,19-20H,5-7,10-12,14-16H2,1-4H3,(H2,26,31)(H,27,33).
What are the key properties of 6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide?
6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-2-oxoethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropyl)-3-oxo-N-piperidin-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 70123810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).