4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide

C15H20N4O2 — CID 103194519

IUPAC4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
SMILESCNC(=O)c1ccc(N)cc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C15H20N4O2/c1-17-14(20)11-5-4-9(16)7-12(11)19-6-2-3-10-13(19)8-18-15(10)21/h4-5,7,10,13H,2-3,6,8,16H2,1H3,(H,17,20)(H,18,21)
InChIKeyBCEKOPAGZUZNCP-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.34
Rot. Bonds2

About 4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide

4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 103194519) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
PubChem CID103194519
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
SMILESCNC(=O)c1ccc(N)cc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C15H20N4O2/c1-17-14(20)11-5-4-9(16)7-12(11)19-6-2-3-10-13(19)8-18-15(10)21/h4-5,7,10,13H,2-3,6,8,16H2,1H3,(H,17,20)(H,18,21)
InChIKeyBCEKOPAGZUZNCP-UHFFFAOYSA-N
XLogP0.34
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194545
4-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzoic acid
CID 103196554
1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194527
3-amino-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194435
1-(4-amino-2-chlorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194185
1-[4-(hydroxymethyl)-2-methylphenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196791
1-(5-amino-2-fluorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194198
1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196323
1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196849
5-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196045
methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate
CID 103197774
1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196814

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide?
The IUPAC name of 4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide (CID 103194519) is 4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide?
The canonical SMILES for 4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide is CNC(=O)c1ccc(N)cc1N1CCCC2C(=O)NCC21.
What is the InChIKey of 4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide?
The InChIKey is BCEKOPAGZUZNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-17-14(20)11-5-4-9(16)7-12(11)19-6-2-3-10-13(19)8-18-15(10)21/h4-5,7,10,13H,2-3,6,8,16H2,1H3,(H,17,20)(H,18,21).
What are the key properties of 4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide?
4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 288.35 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 103194519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).