ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

C24H27N3O5 — CID 5308768

IUPACethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H27N3O5/c1-2-30-24(29)26-11-9-17(10-12-26)27-22(18-5-3-4-6-19(18)23(27)28)25-16-7-8-20-21(15-16)32-14-13-31-20/h3-8,15,17,22,25H,2,9-14H2,1H3
InChIKeyOOTYYBKURIDEQE-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.65
Rot. Bonds4

About ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 5308768) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID5308768
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Nameethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H27N3O5/c1-2-30-24(29)26-11-9-17(10-12-26)27-22(18-5-3-4-6-19(18)23(27)28)25-16-7-8-20-21(15-16)32-14-13-31-20/h3-8,15,17,22,25H,2,9-14H2,1H3
InChIKeyOOTYYBKURIDEQE-UHFFFAOYSA-N
XLogP3.65
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 5308768) is ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is OOTYYBKURIDEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-2-30-24(29)26-11-9-17(10-12-26)27-22(18-5-3-4-6-19(18)23(27)28)25-16-7-8-20-21(15-16)32-14-13-31-20/h3-8,15,17,22,25H,2,9-14H2,1H3.
What are the key properties of ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5308768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).