2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one

C26H25Cl2N3O3 — CID 142712885

IUPAC2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1cc(N2Cc3ccc(-c4cccc(Cl)c4Cl)nc3C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C26H25Cl2N3O3/c1-33-23-15-18(8-10-22(23)34-14-13-30-11-2-3-12-30)31-16-17-7-9-21(29-25(17)26(31)32)19-5-4-6-20(27)24(19)28/h4-10,15H,2-3,11-14,16H2,1H3
InChIKeyOEQHCSATBFIBOS-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.70
Rot. Bonds7

About 2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one

2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 142712885) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID142712885
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC Name2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1cc(N2Cc3ccc(-c4cccc(Cl)c4Cl)nc3C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C26H25Cl2N3O3/c1-33-23-15-18(8-10-22(23)34-14-13-30-11-2-3-12-30)31-16-17-7-9-21(29-25(17)26(31)32)19-5-4-6-20(27)24(19)28/h4-10,15H,2-3,11-14,16H2,1H3
InChIKeyOEQHCSATBFIBOS-UHFFFAOYSA-N
XLogP5.70
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 142712885) is 2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is COc1cc(N2Cc3ccc(-c4cccc(Cl)c4Cl)nc3C2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is OEQHCSATBFIBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c1-33-23-15-18(8-10-22(23)34-14-13-30-11-2-3-12-30)31-16-17-7-9-21(29-25(17)26(31)32)19-5-4-6-20(27)24(19)28/h4-10,15H,2-3,11-14,16H2,1H3.
What are the key properties of 2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 498.41 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 142712885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).