6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one

C29H43ClN2O6S — CID 170083808

IUPAC6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one
SMILESCCC(S)C1(C)OC1C(C)C1CC(=O)NC(O)(C(/C=C/C=C(\C)Cc2cc(NOC)c(Cl)c(OC)c2)OC)C1
InChIInChI=1S/C29H43ClN2O6S/c1-8-24(39)28(4)27(38-28)18(3)20-15-25(33)31-29(34,16-20)23(36-6)11-9-10-17(2)12-19-13-21(32-37-7)26(30)22(14-19)35-5/h9-11,13-14,18,20,23-24,27,32,34,39H,8,12,15-16H2,1-7H3,(H,31,33)/b11-9+,17-10+
InChIKeyVZVVDOOLXUKOIE-ATELFFGISA-N
MW583.19 g/mol
LogP5.10
Rot. Bonds13

About 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one

6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one (PubChem CID 170083808) has the molecular formula C29H43ClN2O6S and a molecular weight of 583.19 g/mol. Its IUPAC name is 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one
PubChem CID170083808
Molecular FormulaC29H43ClN2O6S
Molecular Weight583.19 g/mol
Exact Mass582.25
IUPAC Name6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one
SMILESCCC(S)C1(C)OC1C(C)C1CC(=O)NC(O)(C(/C=C/C=C(\C)Cc2cc(NOC)c(Cl)c(OC)c2)OC)C1
InChIInChI=1S/C29H43ClN2O6S/c1-8-24(39)28(4)27(38-28)18(3)20-15-25(33)31-29(34,16-20)23(36-6)11-9-10-17(2)12-19-13-21(32-37-7)26(30)22(14-19)35-5/h9-11,13-14,18,20,23-24,27,32,34,39H,8,12,15-16H2,1-7H3,(H,31,33)/b11-9+,17-10+
InChIKeyVZVVDOOLXUKOIE-ATELFFGISA-N
XLogP5.10
TPSA101.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.19
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one?
The IUPAC name of 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one (CID 170083808) is 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one?
The canonical SMILES for 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one is CCC(S)C1(C)OC1C(C)C1CC(=O)NC(O)(C(/C=C/C=C(\C)Cc2cc(NOC)c(Cl)c(OC)c2)OC)C1.
What is the InChIKey of 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one?
The InChIKey is VZVVDOOLXUKOIE-ATELFFGISA-N. The full InChI is InChI=1S/C29H43ClN2O6S/c1-8-24(39)28(4)27(38-28)18(3)20-15-25(33)31-29(34,16-20)23(36-6)11-9-10-17(2)12-19-13-21(32-37-7)26(30)22(14-19)35-5/h9-11,13-14,18,20,23-24,27,32,34,39H,8,12,15-16H2,1-7H3,(H,31,33)/b11-9+,17-10+.
What are the key properties of 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one?
6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one has a molecular weight of 583.19 g/mol, XLogP of 5.10, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4E)-6-[4-chloro-3-methoxy-5-(methoxyamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-hydroxy-4-[1-[3-methyl-3-(1-sulfanylpropyl)oxiran-2-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 170083808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).