(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one

C24H28ClNO3 — CID 138642353

IUPAC(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)CCC(c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C24H28ClNO3/c1-5-13-24(2)14-12-21(17-6-9-19(25)10-7-17)26(23(24)27)16-18-8-11-20(28-3)15-22(18)29-4/h5-11,15,21H,1,12-14,16H2,2-4H3/t21?,24-/m0/s1
InChIKeyNBSMZDCPWQEQQV-FHZUCYEKSA-N
MW413.95 g/mol
LogP5.80
Rot. Bonds7

About (3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one

(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 138642353) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is (3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
PubChem CID138642353
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)CCC(c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C24H28ClNO3/c1-5-13-24(2)14-12-21(17-6-9-19(25)10-7-17)26(23(24)27)16-18-8-11-20(28-3)15-22(18)29-4/h5-11,15,21H,1,12-14,16H2,2-4H3/t21?,24-/m0/s1
InChIKeyNBSMZDCPWQEQQV-FHZUCYEKSA-N
XLogP5.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 14230611
[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate
CID 58573562
(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
(3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 130458497
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 56624269
2-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methyl]morpholine
CID 77271449
N-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]cyclopropanamine
CID 61267827
3-(1-tert-butyltetrazol-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
CID 91909018
1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 6456141

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 138642353) is (3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)CCC(c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2OC)C1=O.
What is the InChIKey of (3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The InChIKey is NBSMZDCPWQEQQV-FHZUCYEKSA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-5-13-24(2)14-12-21(17-6-9-19(25)10-7-17)26(23(24)27)16-18-8-11-20(28-3)15-22(18)29-4/h5-11,15,21H,1,12-14,16H2,2-4H3/t21?,24-/m0/s1.
What are the key properties of (3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?
(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 413.95 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 138642353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).