2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

C22H32N2O5 — CID 42826332

IUPAC2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1cc(C2CN(C(=O)C(C)C)CC2C(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C22H32N2O5/c1-14(2)21(25)24-12-16(17(13-24)22(26)23-8-6-7-9-23)15-10-18(27-3)20(29-5)19(11-15)28-4/h10-11,14,16-17H,6-9,12-13H2,1-5H3
InChIKeyVIXXWGRAXQBOHG-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.53
Rot. Bonds6

About 2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 42826332) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID42826332
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1cc(C2CN(C(=O)C(C)C)CC2C(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C22H32N2O5/c1-14(2)21(25)24-12-16(17(13-24)22(26)23-8-6-7-9-23)15-10-18(27-3)20(29-5)19(11-15)28-4/h10-11,14,16-17H,6-9,12-13H2,1-5H3
InChIKeyVIXXWGRAXQBOHG-UHFFFAOYSA-N
XLogP2.53
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one (CID 42826332) is 2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one is COc1cc(C2CN(C(=O)C(C)C)CC2C(=O)N2CCCC2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VIXXWGRAXQBOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-14(2)21(25)24-12-16(17(13-24)22(26)23-8-6-7-9-23)15-10-18(27-3)20(29-5)19(11-15)28-4/h10-11,14,16-17H,6-9,12-13H2,1-5H3.
What are the key properties of 2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 404.51 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 42826332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).