ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate

C36H45N3O3 — CID 11169061

IUPACethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1c2c(nc(Cc3ccccc3)c1N1CCOCC1)C(C1CCCCCCC1)N(Cc1ccccc1)C2
InChIInChI=1S/C36H45N3O3/c1-2-42-36(40)32-30-26-39(25-28-16-10-7-11-17-28)34(29-18-12-4-3-5-13-19-29)33(30)37-31(24-27-14-8-6-9-15-27)35(32)38-20-22-41-23-21-38/h6-11,14-17,29,34H,2-5,12-13,18-26H2,1H3
InChIKeyQDPKALSYSWJKEI-UHFFFAOYSA-N
MW567.77 g/mol
LogP7.10
Rot. Bonds8

About ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate

ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate (PubChem CID 11169061) has the molecular formula C36H45N3O3 and a molecular weight of 567.77 g/mol. Its IUPAC name is ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate
PubChem CID11169061
Molecular FormulaC36H45N3O3
Molecular Weight567.77 g/mol
Exact Mass567.35
IUPAC Nameethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1c2c(nc(Cc3ccccc3)c1N1CCOCC1)C(C1CCCCCCC1)N(Cc1ccccc1)C2
InChIInChI=1S/C36H45N3O3/c1-2-42-36(40)32-30-26-39(25-28-16-10-7-11-17-28)34(29-18-12-4-3-5-13-19-29)33(30)37-31(24-27-14-8-6-9-15-27)35(32)38-20-22-41-23-21-38/h6-11,14-17,29,34H,2-5,12-13,18-26H2,1H3
InChIKeyQDPKALSYSWJKEI-UHFFFAOYSA-N
XLogP7.10
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-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 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate (CID 11169061) is ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1c2c(nc(Cc3ccccc3)c1N1CCOCC1)C(C1CCCCCCC1)N(Cc1ccccc1)C2.
What is the InChIKey of ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is QDPKALSYSWJKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O3/c1-2-42-36(40)32-30-26-39(25-28-16-10-7-11-17-28)34(29-18-12-4-3-5-13-19-29)33(30)37-31(24-27-14-8-6-9-15-27)35(32)38-20-22-41-23-21-38/h6-11,14-17,29,34H,2-5,12-13,18-26H2,1H3.
What are the key properties of ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate?
ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 567.77 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dibenzyl-7-cyclooctyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 11169061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).