N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide

C20H22N4O4 — CID 56863890

IUPACN-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide
SMILESCCC(=O)C(=O)NCc1cc2c(nc1OC)CN(CCc1ccccn1)C2=O
InChIInChI=1S/C20H22N4O4/c1-3-17(25)18(26)22-11-13-10-15-16(23-19(13)28-2)12-24(20(15)27)9-7-14-6-4-5-8-21-14/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H,22,26)
InChIKeyBHSRPIJQDJIBBJ-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.28
Rot. Bonds8

About N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide

N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide (PubChem CID 56863890) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide.

Molecular Properties

Compound NameN-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide
PubChem CID56863890
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide
SMILESCCC(=O)C(=O)NCc1cc2c(nc1OC)CN(CCc1ccccn1)C2=O
InChIInChI=1S/C20H22N4O4/c1-3-17(25)18(26)22-11-13-10-15-16(23-19(13)28-2)12-24(20(15)27)9-7-14-6-4-5-8-21-14/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H,22,26)
InChIKeyBHSRPIJQDJIBBJ-UHFFFAOYSA-N
XLogP1.28
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide?
The IUPAC name of N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide (CID 56863890) is N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide.
What is the SMILES notation for N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide?
The canonical SMILES for N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide is CCC(=O)C(=O)NCc1cc2c(nc1OC)CN(CCc1ccccn1)C2=O.
What is the InChIKey of N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide?
The InChIKey is BHSRPIJQDJIBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-17(25)18(26)22-11-13-10-15-16(23-19(13)28-2)12-24(20(15)27)9-7-14-6-4-5-8-21-14/h4-6,8,10H,3,7,9,11-12H2,1-2H3,(H,22,26).
What are the key properties of N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide?
N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide has a molecular weight of 382.42 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-2-oxobutanamide is sourced from PubChem (CID 56863890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).