1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid

C23H31N3O5 — CID 167921996

IUPAC1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)N(C)CC(=O)N3CCCC(C(=O)O)C3)CCC2=O)cc1C
InChIInChI=1S/C23H31N3O5/c1-15-6-8-19(11-16(15)2)26-13-17(7-9-20(26)27)22(29)24(3)14-21(28)25-10-4-5-18(12-25)23(30)31/h6,8,11,17-18H,4-5,7,9-10,12-14H2,1-3H3,(H,30,31)
InChIKeyQBVYELQSNVCDBG-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.83
Rot. Bonds5

About 1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid

1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 167921996) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID167921996
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)N(C)CC(=O)N3CCCC(C(=O)O)C3)CCC2=O)cc1C
InChIInChI=1S/C23H31N3O5/c1-15-6-8-19(11-16(15)2)26-13-17(7-9-20(26)27)22(29)24(3)14-21(28)25-10-4-5-18(12-25)23(30)31/h6,8,11,17-18H,4-5,7,9-10,12-14H2,1-3H3,(H,30,31)
InChIKeyQBVYELQSNVCDBG-UHFFFAOYSA-N
XLogP1.83
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 84613853
1-[2-[[2-(2,6-dimethylphenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689288
1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689295
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62303043
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
(3S)-1-[2-[(3-methoxythiophene-2-carbonyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 129466589
(4R)-1-(3,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392063
(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 125149004
N,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 47081395
1-[3-(dimethylamino)phenyl]-6-oxopiperidine-3-carboxylic acid
CID 115379106
(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136562

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid (CID 167921996) is 1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid is Cc1ccc(N2CC(C(=O)N(C)CC(=O)N3CCCC(C(=O)O)C3)CCC2=O)cc1C.
What is the InChIKey of 1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is QBVYELQSNVCDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-15-6-8-19(11-16(15)2)26-13-17(7-9-20(26)27)22(29)24(3)14-21(28)25-10-4-5-18(12-25)23(30)31/h6,8,11,17-18H,4-5,7,9-10,12-14H2,1-3H3,(H,30,31).
What are the key properties of 1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 167921996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).