(3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide

C20H27N3O3 — CID 125438587

IUPAC(3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CCN(C(=O)NCCc3cccn3C)C2)c1
InChIInChI=1S/C20H27N3O3/c1-22-11-4-5-16(22)8-10-21-20(24)23-12-9-15(14-23)18-13-17(25-2)6-7-19(18)26-3/h4-7,11,13,15H,8-10,12,14H2,1-3H3,(H,21,24)/t15-/m1/s1
InChIKeyVYPJJHLFIYSUHN-OAHLLOKOSA-N
MW357.45 g/mol
LogP2.78
Rot. Bonds6

About (3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide

(3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide (PubChem CID 125438587) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide
PubChem CID125438587
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CCN(C(=O)NCCc3cccn3C)C2)c1
InChIInChI=1S/C20H27N3O3/c1-22-11-4-5-16(22)8-10-21-20(24)23-12-9-15(14-23)18-13-17(25-2)6-7-19(18)26-3/h4-7,11,13,15H,8-10,12,14H2,1-3H3,(H,21,24)/t15-/m1/s1
InChIKeyVYPJJHLFIYSUHN-OAHLLOKOSA-N
XLogP2.78
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97144470
3-(2,5-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 122561054
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyridazin-3-ylmethanone
CID 70783397
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70783790
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 70712972
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 70741338
2-[[3-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrole
CID 75482891
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 70785020
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 56907864
1-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580577
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 70740438

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide (CID 125438587) is (3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide is COc1ccc(OC)c([C@@H]2CCN(C(=O)NCCc3cccn3C)C2)c1.
What is the InChIKey of (3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide?
The InChIKey is VYPJJHLFIYSUHN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-22-11-4-5-16(22)8-10-21-20(24)23-12-9-15(14-23)18-13-17(25-2)6-7-19(18)26-3/h4-7,11,13,15H,8-10,12,14H2,1-3H3,(H,21,24)/t15-/m1/s1.
What are the key properties of (3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide?
(3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 125438587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).