(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide

C25H30ClN4O4+ — CID 117072208

IUPAC(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)C[NH+]3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIInChI=1S/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/p+1/t19-/m1/s1
InChIKeyYPNCCYRKEHPJMN-LJQANCHMSA-O
MW485.99 g/mol
LogP1.44
Rot. Bonds6

About (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide

(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide (PubChem CID 117072208) has the molecular formula C25H30ClN4O4+ and a molecular weight of 485.99 g/mol. Its IUPAC name is (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide
PubChem CID117072208
Molecular FormulaC25H30ClN4O4+
Molecular Weight485.99 g/mol
Exact Mass485.20
IUPAC Name(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)C[NH+]3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIInChI=1S/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/p+1/t19-/m1/s1
InChIKeyYPNCCYRKEHPJMN-LJQANCHMSA-O
XLogP1.44
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 58985201
(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 118721299
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58985189
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 24996695
4-(4-acetylphenyl)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 55746331
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 142506397
1-butanoyl-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 113008513
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205
(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 159500587
1-(4-acetylphenyl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188951

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide (CID 117072208) is (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide is CC(=O)c1ccc(N2CCN(C(=O)C[NH+]3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1.
What is the InChIKey of (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide?
The InChIKey is YPNCCYRKEHPJMN-LJQANCHMSA-O. The full InChI is InChI=1S/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/p+1/t19-/m1/s1.
What are the key properties of (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide?
(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide has a molecular weight of 485.99 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidin-1-ium-3-carboxamide is sourced from PubChem (CID 117072208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).