[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone

C25H27N3O3 — CID 127038061

IUPAC[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2nccnc2-c2cccc(C)c2)cc1OC
InChIInChI=1S/C25H27N3O3/c1-17-6-4-7-19(14-17)23-24(27-12-11-26-23)25(29)28-13-5-8-20(28)15-18-9-10-21(30-2)22(16-18)31-3/h4,6-7,9-12,14,16,20H,5,8,13,15H2,1-3H3/t20-/m0/s1
InChIKeyPMGJQPZMQNTBPD-FQEVSTJZSA-N
MW417.51 g/mol
LogP4.32
Rot. Bonds6

About [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone

[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone (PubChem CID 127038061) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone
PubChem CID127038061
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2nccnc2-c2cccc(C)c2)cc1OC
InChIInChI=1S/C25H27N3O3/c1-17-6-4-7-19(14-17)23-24(27-12-11-26-23)25(29)28-13-5-8-20(28)15-18-9-10-21(30-2)22(16-18)31-3/h4,6-7,9-12,14,16,20H,5,8,13,15H2,1-3H3/t20-/m0/s1
InChIKeyPMGJQPZMQNTBPD-FQEVSTJZSA-N
XLogP4.32
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55805452
[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 10738732
cyclobutyl-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 110411484
[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320
3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 42238811
2-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine
CID 23452506
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 110357875
[5-(3-methylphenyl)-1,3-oxazol-4-yl]-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]methanone
CID 155881706
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904
[2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(8-methoxyquinolin-5-yl)phenyl]methanone
CID 156608724

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone?
The IUPAC name of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone (CID 127038061) is [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone.
What is the SMILES notation for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone?
The canonical SMILES for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone is COc1ccc(C[C@@H]2CCCN2C(=O)c2nccnc2-c2cccc(C)c2)cc1OC.
What is the InChIKey of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone?
The InChIKey is PMGJQPZMQNTBPD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-6-4-7-19(14-17)23-24(27-12-11-26-23)25(29)28-13-5-8-20(28)15-18-9-10-21(30-2)22(16-18)31-3/h4,6-7,9-12,14,16,20H,5,8,13,15H2,1-3H3/t20-/m0/s1.
What are the key properties of [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone?
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[3-(3-methylphenyl)pyrazin-2-yl]methanone is sourced from PubChem (CID 127038061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).