2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone

C25H33N3O2 — CID 92616720

IUPAC2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone
SMILESCOc1cccc(Cc2cc(C)nc([C@@H]3CCCN3CC(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C25H33N3O2/c1-19-14-21(15-20-8-6-9-22(16-20)30-2)17-23(26-19)24-10-7-13-28(24)18-25(29)27-11-4-3-5-12-27/h6,8-9,14,16-17,24H,3-5,7,10-13,15,18H2,1-2H3/t24-/m0/s1
InChIKeyALNBASAGMBUPPJ-DEOSSOPVSA-N
MW407.56 g/mol
LogP4.14
Rot. Bonds6

About 2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone

2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 92616720) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone
PubChem CID92616720
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone
SMILESCOc1cccc(Cc2cc(C)nc([C@@H]3CCCN3CC(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C25H33N3O2/c1-19-14-21(15-20-8-6-9-22(16-20)30-2)17-23(26-19)24-10-7-13-28(24)18-25(29)27-11-4-3-5-12-27/h6,8-9,14,16-17,24H,3-5,7,10-13,15,18H2,1-2H3/t24-/m0/s1
InChIKeyALNBASAGMBUPPJ-DEOSSOPVSA-N
XLogP4.14
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-methylpropan-1-one
CID 92616934
methyl 1-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 51470159
2-[3-[6-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-1-piperidin-1-ylethanone
CID 110249322
ethyl 4-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 46613529
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100849850
[2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]morpholin-4-yl]-pyridin-2-ylmethanone
CID 127251425
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 122257818
1-[2-[4-[(4-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]morpholin-4-yl]-2-pyrrolidin-1-ylethanone
CID 127251454
ethyl 4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 26521926
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 95814426
5-(3-methoxyphenyl)-1-piperidin-1-ylpentan-1-one
CID 56974731
1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 95835184

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone (CID 92616720) is 2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone is COc1cccc(Cc2cc(C)nc([C@@H]3CCCN3CC(=O)N3CCCCC3)c2)c1.
What is the InChIKey of 2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is ALNBASAGMBUPPJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19-14-21(15-20-8-6-9-22(16-20)30-2)17-23(26-19)24-10-7-13-28(24)18-25(29)27-11-4-3-5-12-27/h6,8-9,14,16-17,24H,3-5,7,10-13,15,18H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone?
2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 407.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[4-[(3-methoxyphenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 92616720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).