ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate

C23H27NO7 — CID 58711777

IUPACethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1ccc(-c3cc(OC)c(OC)c(OC)c3)cc1O2
InChIInChI=1S/C23H27NO7/c1-5-29-22(25)24-10-8-23(9-11-24)30-17-7-6-15(12-18(17)31-23)16-13-19(26-2)21(28-4)20(14-16)27-3/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyBNZDYQNOTQYNES-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.10
Rot. Bonds5

About ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate

ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate (PubChem CID 58711777) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate
PubChem CID58711777
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Nameethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1ccc(-c3cc(OC)c(OC)c(OC)c3)cc1O2
InChIInChI=1S/C23H27NO7/c1-5-29-22(25)24-10-8-23(9-11-24)30-17-7-6-15(12-18(17)31-23)16-13-19(26-2)21(28-4)20(14-16)27-3/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyBNZDYQNOTQYNES-UHFFFAOYSA-N
XLogP4.10
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate (CID 58711777) is ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)Oc1ccc(-c3cc(OC)c(OC)c(OC)c3)cc1O2.
What is the InChIKey of ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate?
The InChIKey is BNZDYQNOTQYNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-5-29-22(25)24-10-8-23(9-11-24)30-17-7-6-15(12-18(17)31-23)16-13-19(26-2)21(28-4)20(14-16)27-3/h6-7,12-14H,5,8-11H2,1-4H3.
What are the key properties of ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate?
ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4,5-trimethoxyphenyl)spiro[1,3-benzodioxole-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58711777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).