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

C22H18Cl2N2O3 — CID 166822285

IUPAC4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1ccc(CN2C(=O)c3cc(Cl)nc(Cl)c3C2(O)c2ccccc2C)cc1
InChIInChI=1S/C22H18Cl2N2O3/c1-13-5-3-4-6-17(13)22(28)19-16(11-18(23)25-20(19)24)21(27)26(22)12-14-7-9-15(29-2)10-8-14/h3-11,28H,12H2,1-2H3
InChIKeyMQDBIAOUOSZUKU-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.55
Rot. Bonds4

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

4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one (PubChem CID 166822285) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is 4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one
PubChem CID166822285
Molecular FormulaC22H18Cl2N2O3
Molecular Weight429.30 g/mol
Exact Mass428.07
IUPAC Name4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1ccc(CN2C(=O)c3cc(Cl)nc(Cl)c3C2(O)c2ccccc2C)cc1
InChIInChI=1S/C22H18Cl2N2O3/c1-13-5-3-4-6-17(13)22(28)19-16(11-18(23)25-20(19)24)21(27)26(22)12-14-7-9-15(29-2)10-8-14/h3-11,28H,12H2,1-2H3
InChIKeyMQDBIAOUOSZUKU-UHFFFAOYSA-N
XLogP4.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one (CID 166822285) is 4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one is COc1ccc(CN2C(=O)c3cc(Cl)nc(Cl)c3C2(O)c2ccccc2C)cc1.
What is the InChIKey of 4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is MQDBIAOUOSZUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c1-13-5-3-4-6-17(13)22(28)19-16(11-18(23)25-20(19)24)21(27)26(22)12-14-7-9-15(29-2)10-8-14/h3-11,28H,12H2,1-2H3.
What are the key properties of 4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one?
4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 429.30 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-hydroxy-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 166822285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).