[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C26H30N2O5 — CID 66987409

IUPAC[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccco3)ccc2N2CCC(N(C)C)C2)cc(OC)c1OC
InChIInChI=1S/C26H30N2O5/c1-27(2)19-10-11-28(16-19)21-9-8-17(22-7-6-12-33-22)13-20(21)25(29)18-14-23(30-3)26(32-5)24(15-18)31-4/h6-9,12-15,19H,10-11,16H2,1-5H3
InChIKeyFXBWWJZHOCTPTJ-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.34
Rot. Bonds8

About [2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 66987409) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is [2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID66987409
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccco3)ccc2N2CCC(N(C)C)C2)cc(OC)c1OC
InChIInChI=1S/C26H30N2O5/c1-27(2)19-10-11-28(16-19)21-9-8-17(22-7-6-12-33-22)13-20(21)25(29)18-14-23(30-3)26(32-5)24(15-18)31-4/h6-9,12-15,19H,10-11,16H2,1-5H3
InChIKeyFXBWWJZHOCTPTJ-UHFFFAOYSA-N
XLogP4.34
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 66987409) is [2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cc(-c3ccco3)ccc2N2CCC(N(C)C)C2)cc(OC)c1OC.
What is the InChIKey of [2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is FXBWWJZHOCTPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-27(2)19-10-11-28(16-19)21-9-8-17(22-7-6-12-33-22)13-20(21)25(29)18-14-23(30-3)26(32-5)24(15-18)31-4/h6-9,12-15,19H,10-11,16H2,1-5H3.
What are the key properties of [2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 450.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 66987409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).