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

C28H31N3O3 — CID 71719525

IUPAC2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCCc1ccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)cc1
InChIInChI=1S/C28H31N3O3/c1-3-20-6-8-21(9-7-20)24-12-10-22-19-31(28(32)27(22)29-24)23-11-13-25(26(18-23)33-2)34-17-16-30-14-4-5-15-30/h6-13,18H,3-5,14-17,19H2,1-2H3
InChIKeyJRDLEMTYNVKHFV-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.95
Rot. Bonds8

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

2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 71719525) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID71719525
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCCc1ccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)cc1
InChIInChI=1S/C28H31N3O3/c1-3-20-6-8-21(9-7-20)24-12-10-22-19-31(28(32)27(22)29-24)23-11-13-25(26(18-23)33-2)34-17-16-30-14-4-5-15-30/h6-13,18H,3-5,14-17,19H2,1-2H3
InChIKeyJRDLEMTYNVKHFV-UHFFFAOYSA-N
XLogP4.95
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 71719525) is 2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is CCc1ccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is JRDLEMTYNVKHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-3-20-6-8-21(9-7-20)24-12-10-22-19-31(28(32)27(22)29-24)23-11-13-25(26(18-23)33-2)34-17-16-30-14-4-5-15-30/h6-13,18H,3-5,14-17,19H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 457.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 71719525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).