4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide

C30H31ClN4O4 — CID 143154943

IUPAC4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide
SMILESCc1ccc2c(-c3ccc(CNC(=O)C(O)C(O)C(=O)N4CCCC4C4=CC(Cl)=CCC4)cn3)cccc2n1
InChIInChI=1S/C30H31ClN4O4/c1-18-10-12-23-22(7-3-8-25(23)34-18)24-13-11-19(16-32-24)17-33-29(38)27(36)28(37)30(39)35-14-4-9-26(35)20-5-2-6-21(31)15-20/h3,6-8,10-13,15-16,26-28,36-37H,2,4-5,9,14,17H2,1H3,(H,33,38)
InChIKeyCKJJOJRHVUMADJ-UHFFFAOYSA-N
MW547.06 g/mol
LogP3.78
Rot. Bonds7

About 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide

4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide (PubChem CID 143154943) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide
PubChem CID143154943
Molecular FormulaC30H31ClN4O4
Molecular Weight547.06 g/mol
Exact Mass546.20
IUPAC Name4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide
SMILESCc1ccc2c(-c3ccc(CNC(=O)C(O)C(O)C(=O)N4CCCC4C4=CC(Cl)=CCC4)cn3)cccc2n1
InChIInChI=1S/C30H31ClN4O4/c1-18-10-12-23-22(7-3-8-25(23)34-18)24-13-11-19(16-32-24)17-33-29(38)27(36)28(37)30(39)35-14-4-9-26(35)20-5-2-6-21(31)15-20/h3,6-8,10-13,15-16,26-28,36-37H,2,4-5,9,14,17H2,1H3,(H,33,38)
InChIKeyCKJJOJRHVUMADJ-UHFFFAOYSA-N
XLogP3.78
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide with MolForge

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Related Compounds

(2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 143479023
N-benzyl-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 73048238
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide
CID 54584511
(2R,3R)-N-[[4-(2-aminophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329650
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 143154352
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(3-cyano-4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxobutanamide
CID 67578308
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 58751817
(2R,3R)-N-[[4-(3-cyano-4-pyridinyl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 54581565
(3R)-N-[(5-benzylthiophen-2-yl)methyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 143153832
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[2-fluoro-4-(4-fluoro-2-methylphenyl)cyclohexa-1,3-dien-1-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
CID 70931120
(2R)-1-[(6-methyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923324
(2R,3R)-N-[[4-(2-cyanothiophen-3-yl)phenyl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 54582564

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide?
The IUPAC name of 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide (CID 143154943) is 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide is Cc1ccc2c(-c3ccc(CNC(=O)C(O)C(O)C(=O)N4CCCC4C4=CC(Cl)=CCC4)cn3)cccc2n1.
What is the InChIKey of 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide?
The InChIKey is CKJJOJRHVUMADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-18-10-12-23-22(7-3-8-25(23)34-18)24-13-11-19(16-32-24)17-33-29(38)27(36)28(37)30(39)35-14-4-9-26(35)20-5-2-6-21(31)15-20/h3,6-8,10-13,15-16,26-28,36-37H,2,4-5,9,14,17H2,1H3,(H,33,38).
What are the key properties of 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide?
4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide has a molecular weight of 547.06 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[6-(2-methylquinolin-5-yl)-3-pyridinyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 143154943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).