(3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid

C22H27ClN2O3 — CID 168947581

IUPAC(3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1nccnc1CCCCCCc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN2O3/c1-16(14-21(27)28)13-20(26)22-19(24-11-12-25-22)10-5-3-2-4-7-17-8-6-9-18(23)15-17/h6,8-9,11-12,15-16H,2-5,7,10,13-14H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyAZKXIVVQJCXXCL-INIZCTEOSA-N
MW402.92 g/mol
LogP5.16
Rot. Bonds12

About (3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947581) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is (3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947581
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1nccnc1CCCCCCc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN2O3/c1-16(14-21(27)28)13-20(26)22-19(24-11-12-25-22)10-5-3-2-4-7-17-8-6-9-18(23)15-17/h6,8-9,11-12,15-16H,2-5,7,10,13-14H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyAZKXIVVQJCXXCL-INIZCTEOSA-N
XLogP5.16
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane
CID 168947504
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid
CID 168947574
(3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid
CID 168947432
5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947204
1-chloro-3-(7-methyloctyl)benzene
CID 168947295
3-amino-8-(3-chlorophenyl)-4,6-dimethyloctanoic acid
CID 69269442
5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947576
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
3-[2-(3-chlorophenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 53271007
1-chloro-3-octylbenzene
CID 11458768
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid (CID 168947581) is (3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1nccnc1CCCCCCc1cccc(Cl)c1.
What is the InChIKey of (3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is AZKXIVVQJCXXCL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-16(14-21(27)28)13-20(26)22-19(24-11-12-25-22)10-5-3-2-4-7-17-8-6-9-18(23)15-17/h6,8-9,11-12,15-16H,2-5,7,10,13-14H2,1H3,(H,27,28)/t16-/m0/s1.
What are the key properties of (3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 402.92 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).