1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C16H23N3O2 — CID 103194492

IUPAC1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)Oc1cc(N)cc(N2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C16H23N3O2/c1-10(2)21-13-7-11(17)6-12(8-13)19-5-3-4-14-15(19)9-18-16(14)20/h6-8,10,14-15H,3-5,9,17H2,1-2H3,(H,18,20)
InChIKeyNBCJJCXYNGBBQG-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.77
Rot. Bonds3

About 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194492) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194492
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)Oc1cc(N)cc(N2CCCC3C(=O)NCC32)c1
InChIInChI=1S/C16H23N3O2/c1-10(2)21-13-7-11(17)6-12(8-13)19-5-3-4-14-15(19)9-18-16(14)20/h6-8,10,14-15H,3-5,9,17H2,1-2H3,(H,18,20)
InChIKeyNBCJJCXYNGBBQG-UHFFFAOYSA-N
XLogP1.77
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194492) is 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CC(C)Oc1cc(N)cc(N2CCCC3C(=O)NCC32)c1.
What is the InChIKey of 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is NBCJJCXYNGBBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10(2)21-13-7-11(17)6-12(8-13)19-5-3-4-14-15(19)9-18-16(14)20/h6-8,10,14-15H,3-5,9,17H2,1-2H3,(H,18,20).
What are the key properties of 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 289.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-propan-2-yloxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).