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

C24H26N2O5 — CID 66987812

IUPAC[2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccco3)ccc2N2CCC(N)C2)cc(OC)c1OC
InChIInChI=1S/C24H26N2O5/c1-28-21-12-16(13-22(29-2)24(21)30-3)23(27)18-11-15(20-5-4-10-31-20)6-7-19(18)26-9-8-17(25)14-26/h4-7,10-13,17H,8-9,14,25H2,1-3H3
InChIKeyRBZCXJZGPUVDKT-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.74
Rot. Bonds7

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

[2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 66987812) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID66987812
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccco3)ccc2N2CCC(N)C2)cc(OC)c1OC
InChIInChI=1S/C24H26N2O5/c1-28-21-12-16(13-22(29-2)24(21)30-3)23(27)18-11-15(20-5-4-10-31-20)6-7-19(18)26-9-8-17(25)14-26/h4-7,10-13,17H,8-9,14,25H2,1-3H3
InChIKeyRBZCXJZGPUVDKT-UHFFFAOYSA-N
XLogP3.74
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 66987812) is [2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cc(-c3ccco3)ccc2N2CCC(N)C2)cc(OC)c1OC.
What is the InChIKey of [2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is RBZCXJZGPUVDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-28-21-12-16(13-22(29-2)24(21)30-3)23(27)18-11-15(20-5-4-10-31-20)6-7-19(18)26-9-8-17(25)14-26/h4-7,10-13,17H,8-9,14,25H2,1-3H3.
What are the key properties of [2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 422.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopyrrolidin-1-yl)-5-(furan-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 66987812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).