ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate

C33H38N2O6 — CID 101168475

IUPACethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate
SMILESCCCCCCC1c2nc(Cc3ccccc3)c(O)c(C(=O)OCC)c2C(=O)N1C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C33H38N2O6/c1-4-6-7-14-19-25-29-27(31(37)35(25)26(32(38)40-3)21-23-17-12-9-13-18-23)28(33(39)41-5-2)30(36)24(34-29)20-22-15-10-8-11-16-22/h8-13,15-18,25-26,36H,4-7,14,19-21H2,1-3H3
InChIKeyRBBUYRKMCABTPJ-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.81
Rot. Bonds13

About ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate

ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate (PubChem CID 101168475) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate
PubChem CID101168475
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Nameethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate
SMILESCCCCCCC1c2nc(Cc3ccccc3)c(O)c(C(=O)OCC)c2C(=O)N1C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C33H38N2O6/c1-4-6-7-14-19-25-29-27(31(37)35(25)26(32(38)40-3)21-23-17-12-9-13-18-23)28(33(39)41-5-2)30(36)24(34-29)20-22-15-10-8-11-16-22/h8-13,15-18,25-26,36H,4-7,14,19-21H2,1-3H3
InChIKeyRBBUYRKMCABTPJ-UHFFFAOYSA-N
XLogP5.81
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate (CID 101168475) is ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate is CCCCCCC1c2nc(Cc3ccccc3)c(O)c(C(=O)OCC)c2C(=O)N1C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is RBBUYRKMCABTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-4-6-7-14-19-25-29-27(31(37)35(25)26(32(38)40-3)21-23-17-12-9-13-18-23)28(33(39)41-5-2)30(36)24(34-29)20-22-15-10-8-11-16-22/h8-13,15-18,25-26,36H,4-7,14,19-21H2,1-3H3.
What are the key properties of ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate?
ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 101168475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).