2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one

C17H21N3O — CID 67341804

IUPAC2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESNC12CC3CC(C1)CC(N1Cc4ccncc4C1=O)(C3)C2
InChIInChI=1S/C17H21N3O/c18-16-4-11-3-12(5-16)7-17(6-11,10-16)20-9-13-1-2-19-8-14(13)15(20)21/h1-2,8,11-12H,3-7,9-10,18H2
InChIKeyYWXZGQUVOXRSNA-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.09
Rot. Bonds1

About 2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one

2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 67341804) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID67341804
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESNC12CC3CC(C1)CC(N1Cc4ccncc4C1=O)(C3)C2
InChIInChI=1S/C17H21N3O/c18-16-4-11-3-12(5-16)7-17(6-11,10-16)20-9-13-1-2-19-8-14(13)15(20)21/h1-2,8,11-12H,3-7,9-10,18H2
InChIKeyYWXZGQUVOXRSNA-UHFFFAOYSA-N
XLogP2.09
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 67341804) is 2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one is NC12CC3CC(C1)CC(N1Cc4ccncc4C1=O)(C3)C2.
What is the InChIKey of 2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is YWXZGQUVOXRSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c18-16-4-11-3-12(5-16)7-17(6-11,10-16)20-9-13-1-2-19-8-14(13)15(20)21/h1-2,8,11-12H,3-7,9-10,18H2.
What are the key properties of 2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 283.37 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1-adamantyl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 67341804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).