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

C22H35NO3 — CID 166491672

IUPAC(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one
SMILESCOc1ccc([C@]2(CC[C@H](C)CC(=O)C(C)C)CCN(C)C2)cc1OC
InChIInChI=1S/C22H35NO3/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/h7-8,14,16-17H,9-13,15H2,1-6H3/t17-,22+/m0/s1
InChIKeyNKZFVERNGAPJMP-HTAPYJJXSA-N
MW361.53 g/mol
LogP4.31
Rot. Bonds9

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

(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one (PubChem CID 166491672) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one.

Molecular Properties

Compound Name(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one
PubChem CID166491672
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one
SMILESCOc1ccc([C@]2(CC[C@H](C)CC(=O)C(C)C)CCN(C)C2)cc1OC
InChIInChI=1S/C22H35NO3/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/h7-8,14,16-17H,9-13,15H2,1-6H3/t17-,22+/m0/s1
InChIKeyNKZFVERNGAPJMP-HTAPYJJXSA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one with MolForge

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Related Compounds

(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one;ethane
CID 166491671
[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?
The IUPAC name of (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one (CID 166491672) is (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one.
What is the SMILES notation for (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one?
The canonical SMILES for (5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one is 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?
The InChIKey is NKZFVERNGAPJMP-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H35NO3/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/h7-8,14,16-17H,9-13,15H2,1-6H3/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?
(5S)-7-[(3S)-3-(3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylheptan-3-one has a molecular weight of 361.53 g/mol, XLogP of 4.31, 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 is sourced from PubChem (CID 166491672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).