ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H36N2O5 — CID 58772362

IUPACethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(c3cc(-c4ccc5c(c4)OCO5)ccc3OC)CC1)C2
InChIInChI=1S/C29H36N2O5/c1-3-34-29(32)31-22-6-7-23(31)17-24(16-22)30-12-10-19(11-13-30)25-14-20(4-8-26(25)33-2)21-5-9-27-28(15-21)36-18-35-27/h4-5,8-9,14-15,19,22-24H,3,6-7,10-13,16-18H2,1-2H3
InChIKeyQXOUYVYPWISYTQ-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.42
Rot. Bonds5

About ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58772362) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58772362
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Nameethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(c3cc(-c4ccc5c(c4)OCO5)ccc3OC)CC1)C2
InChIInChI=1S/C29H36N2O5/c1-3-34-29(32)31-22-6-7-23(31)17-24(16-22)30-12-10-19(11-13-30)25-14-20(4-8-26(25)33-2)21-5-9-27-28(15-21)36-18-35-27/h4-5,8-9,14-15,19,22-24H,3,6-7,10-13,16-18H2,1-2H3
InChIKeyQXOUYVYPWISYTQ-UHFFFAOYSA-N
XLogP5.42
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58772362) is ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC(c3cc(-c4ccc5c(c4)OCO5)ccc3OC)CC1)C2.
What is the InChIKey of ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QXOUYVYPWISYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-3-34-29(32)31-22-6-7-23(31)17-24(16-22)30-12-10-19(11-13-30)25-14-20(4-8-26(25)33-2)21-5-9-27-28(15-21)36-18-35-27/h4-5,8-9,14-15,19,22-24H,3,6-7,10-13,16-18H2,1-2H3.
What are the key properties of ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58772362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).