ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate

C37H49N3O5 — CID 11354028

IUPACethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate
SMILESCCCCCCC1c2nc(Cc3ccccc3)c(N3CCOCC3)c(C(=O)OCC)c2CN1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C37H49N3O5/c1-5-7-8-12-15-31-35-29(26-40(31)19-18-28-16-17-32(42-3)33(25-28)43-4)34(37(41)45-6-2)36(39-20-22-44-23-21-39)30(38-35)24-27-13-10-9-11-14-27/h9-11,13-14,16-17,25,31H,5-8,12,15,18-24,26H2,1-4H3
InChIKeyXGAOCCLBJYRILW-UHFFFAOYSA-N
MW615.82 g/mol
LogP6.77
Rot. Bonds15

About ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate

ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate (PubChem CID 11354028) has the molecular formula C37H49N3O5 and a molecular weight of 615.82 g/mol. Its IUPAC name is ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate
PubChem CID11354028
Molecular FormulaC37H49N3O5
Molecular Weight615.82 g/mol
Exact Mass615.37
IUPAC Nameethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate
SMILESCCCCCCC1c2nc(Cc3ccccc3)c(N3CCOCC3)c(C(=O)OCC)c2CN1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C37H49N3O5/c1-5-7-8-12-15-31-35-29(26-40(31)19-18-28-16-17-32(42-3)33(25-28)43-4)34(37(41)45-6-2)36(39-20-22-44-23-21-39)30(38-35)24-27-13-10-9-11-14-27/h9-11,13-14,16-17,25,31H,5-8,12,15,18-24,26H2,1-4H3
InChIKeyXGAOCCLBJYRILW-UHFFFAOYSA-N
XLogP6.77
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate (CID 11354028) is ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate is CCCCCCC1c2nc(Cc3ccccc3)c(N3CCOCC3)c(C(=O)OCC)c2CN1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is XGAOCCLBJYRILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O5/c1-5-7-8-12-15-31-35-29(26-40(31)19-18-28-16-17-32(42-3)33(25-28)43-4)34(37(41)45-6-2)36(39-20-22-44-23-21-39)30(38-35)24-27-13-10-9-11-14-27/h9-11,13-14,16-17,25,31H,5-8,12,15,18-24,26H2,1-4H3.
What are the key properties of ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate?
ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 615.82 g/mol, XLogP of 6.77, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-hexyl-3-morpholin-4-yl-5,7-dihydropyrrolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 11354028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).