N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide

C21H23N3O5 — CID 3242130

IUPACN-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
SMILESCCOc1ccc(OCC)c(NC(=O)CCCN2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C21H23N3O5/c1-3-28-14-9-10-17(29-4-2)16(13-14)23-18(25)8-6-12-24-20(26)15-7-5-11-22-19(15)21(24)27/h5,7,9-11,13H,3-4,6,8,12H2,1-2H3,(H,23,25)
InChIKeySKNGPECBRQYJOJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.89
Rot. Bonds9

About N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide

N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide (PubChem CID 3242130) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
PubChem CID3242130
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
SMILESCCOc1ccc(OCC)c(NC(=O)CCCN2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C21H23N3O5/c1-3-28-14-9-10-17(29-4-2)16(13-14)23-18(25)8-6-12-24-20(26)15-7-5-11-22-19(15)21(24)27/h5,7,9-11,13H,3-4,6,8,12H2,1-2H3,(H,23,25)
InChIKeySKNGPECBRQYJOJ-UHFFFAOYSA-N
XLogP2.89
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide (CID 3242130) is N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide is CCOc1ccc(OCC)c(NC(=O)CCCN2C(=O)c3cccnc3C2=O)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
The InChIKey is SKNGPECBRQYJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-28-14-9-10-17(29-4-2)16(13-14)23-18(25)8-6-12-24-20(26)15-7-5-11-22-19(15)21(24)27/h5,7,9-11,13H,3-4,6,8,12H2,1-2H3,(H,23,25).
What are the key properties of N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide?
N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide has a molecular weight of 397.43 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide is sourced from PubChem (CID 3242130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).