(5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one

C29H33Cl2NO4 — CID 138641652

IUPAC(5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one
SMILESC=C(/C=C\C(Cl)=C/C)[C@@H]1[C@@H](c2cccc(Cl)c2)CC(C)(CO)C(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C29H33Cl2NO4/c1-6-22(30)12-10-19(2)27-25(20-8-7-9-23(31)14-20)16-29(3,18-33)28(34)32(27)17-21-11-13-24(35-4)15-26(21)36-5/h6-15,25,27,33H,2,16-18H2,1,3-5H3/b12-10-,22-6+/t25-,27-,29?/m1/s1
InChIKeyVKXCVQUMBWKPCD-CCKGLYMISA-N
MW530.49 g/mol
LogP6.50
Rot. Bonds9

About (5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one

(5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one (PubChem CID 138641652) has the molecular formula C29H33Cl2NO4 and a molecular weight of 530.49 g/mol. Its IUPAC name is (5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one
PubChem CID138641652
Molecular FormulaC29H33Cl2NO4
Molecular Weight530.49 g/mol
Exact Mass529.18
IUPAC Name(5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one
SMILESC=C(/C=C\C(Cl)=C/C)[C@@H]1[C@@H](c2cccc(Cl)c2)CC(C)(CO)C(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C29H33Cl2NO4/c1-6-22(30)12-10-19(2)27-25(20-8-7-9-23(31)14-20)16-29(3,18-33)28(34)32(27)17-21-11-13-24(35-4)15-26(21)36-5/h6-15,25,27,33H,2,16-18H2,1,3-5H3/b12-10-,22-6+/t25-,27-,29?/m1/s1
InChIKeyVKXCVQUMBWKPCD-CCKGLYMISA-N
XLogP6.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58573739
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid
CID 175120064
[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate
CID 58573562
2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 129154002
(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one
CID 129153800
(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 138642353
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 123206539
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545329

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one?
The IUPAC name of (5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one (CID 138641652) is (5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one.
What is the SMILES notation for (5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one?
The canonical SMILES for (5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one is C=C(/C=C\C(Cl)=C/C)[C@@H]1[C@@H](c2cccc(Cl)c2)CC(C)(CO)C(=O)N1Cc1ccc(OC)cc1OC.
What is the InChIKey of (5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one?
The InChIKey is VKXCVQUMBWKPCD-CCKGLYMISA-N. The full InChI is InChI=1S/C29H33Cl2NO4/c1-6-22(30)12-10-19(2)27-25(20-8-7-9-23(31)14-20)16-29(3,18-33)28(34)32(27)17-21-11-13-24(35-4)15-26(21)36-5/h6-15,25,27,33H,2,16-18H2,1,3-5H3/b12-10-,22-6+/t25-,27-,29?/m1/s1.
What are the key properties of (5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one?
(5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one has a molecular weight of 530.49 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-2-one is sourced from PubChem (CID 138641652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).