2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one

C29H35N3O4 — CID 25072210

IUPAC2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
SMILESCCOc1cc(CN2CCC(N3Cc4cc(OC)ccc4C3=O)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C29H35N3O4/c1-4-35-26-16-21(17-27(36-5-2)28(26)31-12-6-7-13-31)19-30-14-10-23(11-15-30)32-20-22-18-24(34-3)8-9-25(22)29(32)33/h6-9,12-13,16-18,23H,4-5,10-11,14-15,19-20H2,1-3H3
InChIKeyHBWYKJXXCCHVCE-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.90
Rot. Bonds9

About 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one

2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one (PubChem CID 25072210) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
PubChem CID25072210
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
SMILESCCOc1cc(CN2CCC(N3Cc4cc(OC)ccc4C3=O)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C29H35N3O4/c1-4-35-26-16-21(17-27(36-5-2)28(26)31-12-6-7-13-31)19-30-14-10-23(11-15-30)32-20-22-18-24(34-3)8-9-25(22)29(32)33/h6-9,12-13,16-18,23H,4-5,10-11,14-15,19-20H2,1-3H3
InChIKeyHBWYKJXXCCHVCE-UHFFFAOYSA-N
XLogP4.90
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one 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 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one (CID 25072210) is 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one is CCOc1cc(CN2CCC(N3Cc4cc(OC)ccc4C3=O)CC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one?
The InChIKey is HBWYKJXXCCHVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-4-35-26-16-21(17-27(36-5-2)28(26)31-12-6-7-13-31)19-30-14-10-23(11-15-30)32-20-22-18-24(34-3)8-9-25(22)29(32)33/h6-9,12-13,16-18,23H,4-5,10-11,14-15,19-20H2,1-3H3.
What are the key properties of 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one?
2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one has a molecular weight of 489.62 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 25072210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).