5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one

C24H27N5O5 — CID 53300737

IUPAC5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one
SMILESCOc1ccc(CCN2C(=O)CCC2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C24H27N5O5/c1-24(23-25-26-27-29(23)17-5-7-19-21(15-17)34-13-12-33-19)10-8-22(30)28(24)11-9-16-4-6-18(31-2)20(14-16)32-3/h4-7,14-15H,8-13H2,1-3H3
InChIKeyMJFBEDDNAIFCQF-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.53
Rot. Bonds7

About 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one

5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one (PubChem CID 53300737) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one
PubChem CID53300737
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one
SMILESCOc1ccc(CCN2C(=O)CCC2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C24H27N5O5/c1-24(23-25-26-27-29(23)17-5-7-19-21(15-17)34-13-12-33-19)10-8-22(30)28(24)11-9-16-4-6-18(31-2)20(14-16)32-3/h4-7,14-15H,8-13H2,1-3H3
InChIKeyMJFBEDDNAIFCQF-UHFFFAOYSA-N
XLogP2.53
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one (CID 53300737) is 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one is COc1ccc(CCN2C(=O)CCC2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one?
The InChIKey is MJFBEDDNAIFCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-24(23-25-26-27-29(23)17-5-7-19-21(15-17)34-13-12-33-19)10-8-22(30)28(24)11-9-16-4-6-18(31-2)20(14-16)32-3/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one?
5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one has a molecular weight of 465.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 53300737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).