4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one

C22H18Cl2N2O2 — CID 166822289

IUPAC4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1ccc(CN2C(=O)c3cc(Cl)nc(Cl)c3C2c2ccccc2C)cc1
InChIInChI=1S/C22H18Cl2N2O2/c1-13-5-3-4-6-16(13)20-19-17(11-18(23)25-21(19)24)22(27)26(20)12-14-7-9-15(28-2)10-8-14/h3-11,20H,12H2,1-2H3
InChIKeyDSVDJSYLEDYXAD-UHFFFAOYSA-N
MW413.30 g/mol
LogP5.45
Rot. Bonds4

About 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one

4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 166822289) has the molecular formula C22H18Cl2N2O2 and a molecular weight of 413.30 g/mol. Its IUPAC name is 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID166822289
Molecular FormulaC22H18Cl2N2O2
Molecular Weight413.30 g/mol
Exact Mass412.07
IUPAC Name4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1ccc(CN2C(=O)c3cc(Cl)nc(Cl)c3C2c2ccccc2C)cc1
InChIInChI=1S/C22H18Cl2N2O2/c1-13-5-3-4-6-16(13)20-19-17(11-18(23)25-21(19)24)22(27)26(20)12-14-7-9-15(28-2)10-8-14/h3-11,20H,12H2,1-2H3
InChIKeyDSVDJSYLEDYXAD-UHFFFAOYSA-N
XLogP5.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 166822289) is 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one is COc1ccc(CN2C(=O)c3cc(Cl)nc(Cl)c3C2c2ccccc2C)cc1.
What is the InChIKey of 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is DSVDJSYLEDYXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2/c1-13-5-3-4-6-16(13)20-19-17(11-18(23)25-21(19)24)22(27)26(20)12-14-7-9-15(28-2)10-8-14/h3-11,20H,12H2,1-2H3.
What are the key properties of 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 413.30 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 166822289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).