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

C27H29N3O4 — CID 71717700

IUPAC2-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)cc1
InChIInChI=1S/C27H29N3O4/c1-32-22-9-5-19(6-10-22)23-11-7-20-18-30(27(31)26(20)28-23)21-8-12-24(25(17-21)33-2)34-16-15-29-13-3-4-14-29/h5-12,17H,3-4,13-16,18H2,1-2H3
InChIKeyUOTCQGFOPWEJDL-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.40
Rot. Bonds8

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

2-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 71717700) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID71717700
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)cc1
InChIInChI=1S/C27H29N3O4/c1-32-22-9-5-19(6-10-22)23-11-7-20-18-30(27(31)26(20)28-23)21-8-12-24(25(17-21)33-2)34-16-15-29-13-3-4-14-29/h5-12,17H,3-4,13-16,18H2,1-2H3
InChIKeyUOTCQGFOPWEJDL-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-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 2-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 71717700) is 2-(4-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-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 2-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is COc1ccc(-c2ccc3c(n2)C(=O)N(c2ccc(OCCN4CCCC4)c(OC)c2)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is UOTCQGFOPWEJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-32-22-9-5-19(6-10-22)23-11-7-20-18-30(27(31)26(20)28-23)21-8-12-24(25(17-21)33-2)34-16-15-29-13-3-4-14-29/h5-12,17H,3-4,13-16,18H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
2-(4-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-(4-methoxyphenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 71717700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).