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

C27H29N3O4 — CID 71720121

IUPAC2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1cccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)c1
InChIInChI=1S/C27H29N3O4/c1-32-22-7-5-6-19(16-22)23-10-8-20-18-30(27(31)26(20)28-23)21-9-11-24(25(17-21)33-2)34-15-14-29-12-3-4-13-29/h5-11,16-17H,3-4,12-15,18H2,1-2H3
InChIKeyQTORSCZTNDMGIF-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.40
Rot. Bonds8

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

2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 71720121) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID71720121
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1cccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)c1
InChIInChI=1S/C27H29N3O4/c1-32-22-7-5-6-19(16-22)23-10-8-20-18-30(27(31)26(20)28-23)21-9-11-24(25(17-21)33-2)34-15-14-29-12-3-4-13-29/h5-11,16-17H,3-4,12-15,18H2,1-2H3
InChIKeyQTORSCZTNDMGIF-UHFFFAOYSA-N
XLogP4.40
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 71720121) is 2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is COc1cccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is QTORSCZTNDMGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-32-22-7-5-6-19(16-22)23-10-8-20-18-30(27(31)26(20)28-23)21-9-11-24(25(17-21)33-2)34-15-14-29-12-3-4-13-29/h5-11,16-17H,3-4,12-15,18H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 459.55 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 71720121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).