2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one

C30H30N2O5 — CID 70164981

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3cc(CN4Cc5ccc(O)cc5C4=O)ccc3C2C)cc1OC1CCCC1
InChIInChI=1S/C30H30N2O5/c1-18-24-11-7-19(16-31-17-20-8-10-22(33)15-25(20)29(31)34)13-26(24)30(35)32(18)21-9-12-27(36-2)28(14-21)37-23-5-3-4-6-23/h7-15,18,23,33H,3-6,16-17H2,1-2H3
InChIKeyLLORROANZHPZBV-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.60
Rot. Bonds6

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one

2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one (PubChem CID 70164981) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one
PubChem CID70164981
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3cc(CN4Cc5ccc(O)cc5C4=O)ccc3C2C)cc1OC1CCCC1
InChIInChI=1S/C30H30N2O5/c1-18-24-11-7-19(16-31-17-20-8-10-22(33)15-25(20)29(31)34)13-26(24)30(35)32(18)21-9-12-27(36-2)28(14-21)37-23-5-3-4-6-23/h7-15,18,23,33H,3-6,16-17H2,1-2H3
InChIKeyLLORROANZHPZBV-UHFFFAOYSA-N
XLogP5.60
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one (CID 70164981) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one is COc1ccc(N2C(=O)c3cc(CN4Cc5ccc(O)cc5C4=O)ccc3C2C)cc1OC1CCCC1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one?
The InChIKey is LLORROANZHPZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-18-24-11-7-19(16-31-17-20-8-10-22(33)15-25(20)29(31)34)13-26(24)30(35)32(18)21-9-12-27(36-2)28(14-21)37-23-5-3-4-6-23/h7-15,18,23,33H,3-6,16-17H2,1-2H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one?
2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one has a molecular weight of 498.58 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 70164981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).