2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C29H27N3O5 — CID 142678896

IUPAC2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1ccc(N2C(=O)c3cc(C(=O)N4Cc5cnccc5C4=O)ccc3C2C)cc1OC1CCCC1
InChIInChI=1S/C29H27N3O5/c1-17-22-9-7-18(27(33)31-16-19-15-30-12-11-23(19)28(31)34)13-24(22)29(35)32(17)20-8-10-25(36-2)26(14-20)37-21-5-3-4-6-21/h7-15,17,21H,3-6,16H2,1-2H3
InChIKeyNAYDIQFTCGTOTH-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.93
Rot. Bonds5

About 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 142678896) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID142678896
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1ccc(N2C(=O)c3cc(C(=O)N4Cc5cnccc5C4=O)ccc3C2C)cc1OC1CCCC1
InChIInChI=1S/C29H27N3O5/c1-17-22-9-7-18(27(33)31-16-19-15-30-12-11-23(19)28(31)34)13-24(22)29(35)32(17)20-8-10-25(36-2)26(14-20)37-21-5-3-4-6-21/h7-15,17,21H,3-6,16H2,1-2H3
InChIKeyNAYDIQFTCGTOTH-UHFFFAOYSA-N
XLogP4.93
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 142678896) is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one is COc1ccc(N2C(=O)c3cc(C(=O)N4Cc5cnccc5C4=O)ccc3C2C)cc1OC1CCCC1.
What is the InChIKey of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is NAYDIQFTCGTOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-17-22-9-7-18(27(33)31-16-19-15-30-12-11-23(19)28(31)34)13-24(22)29(35)32(17)20-8-10-25(36-2)26(14-20)37-21-5-3-4-6-21/h7-15,17,21H,3-6,16H2,1-2H3.
What are the key properties of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 497.55 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-3-oxo-1H-isoindole-5-carbonyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 142678896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).