methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate

C31H33Cl2FN2O5 — CID 130459522

IUPACmethyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C[C@@]2(C)O[C@H](c3cccc(Cl)c3)C(C3C=CC(Cl)=C(F)C3C)N(C(CO)C3CC3)C2=O)nc1
InChIInChI=1S/C31H33Cl2FN2O5/c1-17-23(11-12-24(33)26(17)34)27-28(19-5-4-6-21(32)13-19)41-31(2,30(39)36(27)25(16-37)18-7-8-18)14-22-10-9-20(15-35-22)29(38)40-3/h4-6,9-13,15,17-18,23,25,27-28,37H,7-8,14,16H2,1-3H3/t17?,23?,25?,27?,28-,31-/m1/s1
InChIKeyRHLIQYGNLXHFDQ-ZLEWYBMDSA-N
MW603.52 g/mol
LogP5.80
Rot. Bonds8

About methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate

methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate (PubChem CID 130459522) has the molecular formula C31H33Cl2FN2O5 and a molecular weight of 603.52 g/mol. Its IUPAC name is methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
PubChem CID130459522
Molecular FormulaC31H33Cl2FN2O5
Molecular Weight603.52 g/mol
Exact Mass602.18
IUPAC Namemethyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C[C@@]2(C)O[C@H](c3cccc(Cl)c3)C(C3C=CC(Cl)=C(F)C3C)N(C(CO)C3CC3)C2=O)nc1
InChIInChI=1S/C31H33Cl2FN2O5/c1-17-23(11-12-24(33)26(17)34)27-28(19-5-4-6-21(32)13-19)41-31(2,30(39)36(27)25(16-37)18-7-8-18)14-22-10-9-20(15-35-22)29(38)40-3/h4-6,9-13,15,17-18,23,25,27-28,37H,7-8,14,16H2,1-3H3/t17?,23?,25?,27?,28-,31-/m1/s1
InChIKeyRHLIQYGNLXHFDQ-ZLEWYBMDSA-N
XLogP5.80
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
CID 130459438
methyl 6-[[(2R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
CID 130459498
methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
CID 130411284
methyl 6-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
CID 86294334
methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
CID 130459496
6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid
CID 123473143
6-[[(3S,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]pyridine-3-carboxylic acid
CID 90655409
2-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid;2-[[(2S,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid
CID 161206886
2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid
CID 86294332
[2-[[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazol-5-yl] hydrogen carbonate
CID 130442708
6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid
CID 130442704
2-[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]acetamide
CID 130409522

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate (CID 130459522) is methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(C[C@@]2(C)O[C@H](c3cccc(Cl)c3)C(C3C=CC(Cl)=C(F)C3C)N(C(CO)C3CC3)C2=O)nc1.
What is the InChIKey of methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The InChIKey is RHLIQYGNLXHFDQ-ZLEWYBMDSA-N. The full InChI is InChI=1S/C31H33Cl2FN2O5/c1-17-23(11-12-24(33)26(17)34)27-28(19-5-4-6-21(32)13-19)41-31(2,30(39)36(27)25(16-37)18-7-8-18)14-22-10-9-20(15-35-22)29(38)40-3/h4-6,9-13,15,17-18,23,25,27-28,37H,7-8,14,16H2,1-3H3/t17?,23?,25?,27?,28-,31-/m1/s1.
What are the key properties of methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate has a molecular weight of 603.52 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 130459522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).