(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane

C24H41NO3 — CID 166491671

IUPAC(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane
SMILESCC.COc1ccc([C@]2(CC[C@H](C)CC(=O)C(C)C)CCN(C)C2)cc1OC
InChIInChI=1S/C22H35NO3.C2H6/c1-16(2)19(24)13-17(3)9-10-22(11-12-23(4)15-22)18-7-8-20(25-5)21(14-18)26-6;1-2/h7-8,14,16-17H,9-13,15H2,1-6H3;1-2H3/t17-,22+;/m0./s1
InChIKeyLIKUUTKQVVLWHD-OTCZLQCGSA-N
MW391.60 g/mol
LogP5.33
Rot. Bonds9

About (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane

(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane (PubChem CID 166491671) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane.

Molecular Properties

Compound Name(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane
PubChem CID166491671
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane
SMILESCC.COc1ccc([C@]2(CC[C@H](C)CC(=O)C(C)C)CCN(C)C2)cc1OC
InChIInChI=1S/C22H35NO3.C2H6/c1-16(2)19(24)13-17(3)9-10-22(11-12-23(4)15-22)18-7-8-20(25-5)21(14-18)26-6;1-2/h7-8,14,16-17H,9-13,15H2,1-6H3;1-2H3/t17-,22+;/m0./s1
InChIKeyLIKUUTKQVVLWHD-OTCZLQCGSA-N
XLogP5.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one
CID 166491672
[4-(3-ethyl-4-methoxyphenyl)-1-methylpiperidin-4-yl]methanol
CID 82091322
3-[3-(3-methoxyphenyl)-1-methylpyrrolidin-3-yl]propanoic acid
CID 71401256
(2S)-2-(3,4-dimethoxyphenyl)-1-methyl-2-phenylpiperidine
CID 175936689
1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 19970142
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]morpholine-4-carboxamide
CID 112503044
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
3-(3,4-dimethoxyphenyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]propanamide
CID 122194375
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide
CID 110621403
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]propan-2-amine
CID 62594582
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 22866265

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane?
The IUPAC name of (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane (CID 166491671) is (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane.
What is the SMILES notation for (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane?
The canonical SMILES for (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane is CC.COc1ccc([C@]2(CC[C@H](C)CC(=O)C(C)C)CCN(C)C2)cc1OC.
What is the InChIKey of (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane?
The InChIKey is LIKUUTKQVVLWHD-OTCZLQCGSA-N. The full InChI is InChI=1S/C22H35NO3.C2H6/c1-16(2)19(24)13-17(3)9-10-22(11-12-23(4)15-22)18-7-8-20(25-5)21(14-18)26-6;1-2/h7-8,14,16-17H,9-13,15H2,1-6H3;1-2H3/t17-,22+;/m0./s1.
What are the key properties of (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane?
(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane has a molecular weight of 391.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane is sourced from PubChem (CID 166491671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).