methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate

C30H30Cl2N2O5 — CID 130459438

IUPACmethyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C[C@]2(C)OC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CO)C3CC3)C2=O)nc1
InChIInChI=1S/C30H30Cl2N2O5/c1-30(15-24-13-10-21(16-33-24)28(36)38-2)29(37)34(25(17-35)18-6-7-18)26(19-8-11-22(31)12-9-19)27(39-30)20-4-3-5-23(32)14-20/h3-5,8-14,16,18,25-27,35H,6-7,15,17H2,1-2H3/t25?,26?,27?,30-/m0/s1
InChIKeyKMAQYCFCKOVUGU-FLRQPLJUSA-N
MW569.49 g/mol
LogP5.59
Rot. Bonds8

About methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate

methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate (PubChem CID 130459438) has the molecular formula C30H30Cl2N2O5 and a molecular weight of 569.49 g/mol. Its IUPAC name is methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
PubChem CID130459438
Molecular FormulaC30H30Cl2N2O5
Molecular Weight569.49 g/mol
Exact Mass568.15
IUPAC Namemethyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C[C@]2(C)OC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CO)C3CC3)C2=O)nc1
InChIInChI=1S/C30H30Cl2N2O5/c1-30(15-24-13-10-21(16-33-24)28(36)38-2)29(37)34(25(17-35)18-6-7-18)26(19-8-11-22(31)12-9-19)27(39-30)20-4-3-5-23(32)14-20/h3-5,8-14,16,18,25-27,35H,6-7,15,17H2,1-2H3/t25?,26?,27?,30-/m0/s1
InChIKeyKMAQYCFCKOVUGU-FLRQPLJUSA-N
XLogP5.59
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-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-[[(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,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
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
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
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
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-[[(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
(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one
CID 138642426

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of 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) is methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(C[C@]2(C)OC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CO)C3CC3)C2=O)nc1.
What is the InChIKey of methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The InChIKey is KMAQYCFCKOVUGU-FLRQPLJUSA-N. The full InChI is InChI=1S/C30H30Cl2N2O5/c1-30(15-24-13-10-21(16-33-24)28(36)38-2)29(37)34(25(17-35)18-6-7-18)26(19-8-11-22(31)12-9-19)27(39-30)20-4-3-5-23(32)14-20/h3-5,8-14,16,18,25-27,35H,6-7,15,17H2,1-2H3/t25?,26?,27?,30-/m0/s1.
What are the key properties of methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate has a molecular weight of 569.49 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 130459438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).