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

C23H36N2O4 — CID 143301853

IUPAC1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCC(C)(C)C1CCCN1N1CCC(Cc2cc(OC)c(OC)c(OC)c2)C1=O
InChIInChI=1S/C23H36N2O4/c1-7-23(2,3)20-9-8-11-24(20)25-12-10-17(22(25)26)13-16-14-18(27-4)21(29-6)19(15-16)28-5/h14-15,17,20H,7-13H2,1-6H3
InChIKeyMEHMXYHQWUHTAP-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.92
Rot. Bonds8

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

1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 143301853) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID143301853
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCC(C)(C)C1CCCN1N1CCC(Cc2cc(OC)c(OC)c(OC)c2)C1=O
InChIInChI=1S/C23H36N2O4/c1-7-23(2,3)20-9-8-11-24(20)25-12-10-17(22(25)26)13-16-14-18(27-4)21(29-6)19(15-16)28-5/h14-15,17,20H,7-13H2,1-6H3
InChIKeyMEHMXYHQWUHTAP-UHFFFAOYSA-N
XLogP3.92
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 143301853) is 1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is CCC(C)(C)C1CCCN1N1CCC(Cc2cc(OC)c(OC)c(OC)c2)C1=O.
What is the InChIKey of 1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is MEHMXYHQWUHTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-7-23(2,3)20-9-8-11-24(20)25-12-10-17(22(25)26)13-16-14-18(27-4)21(29-6)19(15-16)28-5/h14-15,17,20H,7-13H2,1-6H3.
What are the key properties of 1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 404.55 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylbutan-2-yl)pyrrolidin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 143301853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).