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

C26H26ClN3O3 — CID 71716479

IUPAC2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1cc(N2Cc3ccc(-c4ccccc4Cl)nc3C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C26H26ClN3O3/c1-32-24-16-19(9-11-23(24)33-15-14-29-12-4-5-13-29)30-17-18-8-10-22(28-25(18)26(30)31)20-6-2-3-7-21(20)27/h2-3,6-11,16H,4-5,12-15,17H2,1H3
InChIKeyDIADQHNBQRFIEZ-UHFFFAOYSA-N
MW463.97 g/mol
LogP5.05
Rot. Bonds7

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

2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 71716479) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID71716479
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1cc(N2Cc3ccc(-c4ccccc4Cl)nc3C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C26H26ClN3O3/c1-32-24-16-19(9-11-23(24)33-15-14-29-12-4-5-13-29)30-17-18-8-10-22(28-25(18)26(30)31)20-6-2-3-7-21(20)27/h2-3,6-11,16H,4-5,12-15,17H2,1H3
InChIKeyDIADQHNBQRFIEZ-UHFFFAOYSA-N
XLogP5.05
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 71716479) is 2-(2-chlorophenyl)-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-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is COc1cc(N2Cc3ccc(-c4ccccc4Cl)nc3C2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is DIADQHNBQRFIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-32-24-16-19(9-11-23(24)33-15-14-29-12-4-5-13-29)30-17-18-8-10-22(28-25(18)26(30)31)20-6-2-3-7-21(20)27/h2-3,6-11,16H,4-5,12-15,17H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 463.97 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 71716479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).