3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one

C23H21N3O — CID 169085606

IUPAC3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
SMILESCN1C(=O)c2cc(N=C(c3ccccc3)c3ccccc3)cnc2C1(C)C
InChIInChI=1S/C23H21N3O/c1-23(2)21-19(22(27)26(23)3)14-18(15-24-21)25-20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,1-3H3
InChIKeyTYBXSHYELSHGKX-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.57
Rot. Bonds3

About 3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one

3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one (PubChem CID 169085606) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
PubChem CID169085606
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
SMILESCN1C(=O)c2cc(N=C(c3ccccc3)c3ccccc3)cnc2C1(C)C
InChIInChI=1S/C23H21N3O/c1-23(2)21-19(22(27)26(23)3)14-18(15-24-21)25-20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,1-3H3
InChIKeyTYBXSHYELSHGKX-UHFFFAOYSA-N
XLogP4.57
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one (CID 169085606) is 3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one is CN1C(=O)c2cc(N=C(c3ccccc3)c3ccccc3)cnc2C1(C)C.
What is the InChIKey of 3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
The InChIKey is TYBXSHYELSHGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-23(2)21-19(22(27)26(23)3)14-18(15-24-21)25-20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,1-3H3.
What are the key properties of 3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one has a molecular weight of 355.44 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzhydrylideneamino)-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 169085606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).