4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide

C19H18N4O5 — CID 169328413

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESNc1c2c(cc(=O)n1-c1ccc(C(=O)NCC3CCCO3)cc1)C(=O)NC2=O
InChIInChI=1S/C19H18N4O5/c20-16-15-13(18(26)22-19(15)27)8-14(24)23(16)11-5-3-10(4-6-11)17(25)21-9-12-2-1-7-28-12/h3-6,8,12H,1-2,7,9,20H2,(H,21,25)(H,22,26,27)
InChIKeyXADJDBNPGCETFF-UHFFFAOYSA-N
MW382.38 g/mol
LogP0.21
Rot. Bonds4

About 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 169328413) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID169328413
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESNc1c2c(cc(=O)n1-c1ccc(C(=O)NCC3CCCO3)cc1)C(=O)NC2=O
InChIInChI=1S/C19H18N4O5/c20-16-15-13(18(26)22-19(15)27)8-14(24)23(16)11-5-3-10(4-6-11)17(25)21-9-12-2-1-7-28-12/h3-6,8,12H,1-2,7,9,20H2,(H,21,25)(H,22,26,27)
InChIKeyXADJDBNPGCETFF-UHFFFAOYSA-N
XLogP0.21
TPSA132.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18108766
4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6554962
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
4-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42906161
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6552529
4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3343025
4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 44763707

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide (CID 169328413) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide is Nc1c2c(cc(=O)n1-c1ccc(C(=O)NCC3CCCO3)cc1)C(=O)NC2=O.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is XADJDBNPGCETFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c20-16-15-13(18(26)22-19(15)27)8-14(24)23(16)11-5-3-10(4-6-11)17(25)21-9-12-2-1-7-28-12/h3-6,8,12H,1-2,7,9,20H2,(H,21,25)(H,22,26,27).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 382.38 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 169328413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).