2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one

C30H30N2O4 — CID 70162783

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3cc(C(=O)N4Cc5ccccc5C4)ccc3C2C)cc1OC1CCCC1
InChIInChI=1S/C30H30N2O4/c1-19-25-13-11-20(29(33)31-17-21-7-3-4-8-22(21)18-31)15-26(25)30(34)32(19)23-12-14-27(35-2)28(16-23)36-24-9-5-6-10-24/h3-4,7-8,11-16,19,24H,5-6,9-10,17-18H2,1-2H3
InChIKeyVHYLFNWBACIKLM-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.89
Rot. Bonds5

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one

2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one (PubChem CID 70162783) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one
PubChem CID70162783
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3cc(C(=O)N4Cc5ccccc5C4)ccc3C2C)cc1OC1CCCC1
InChIInChI=1S/C30H30N2O4/c1-19-25-13-11-20(29(33)31-17-21-7-3-4-8-22(21)18-31)15-26(25)30(34)32(19)23-12-14-27(35-2)28(16-23)36-24-9-5-6-10-24/h3-4,7-8,11-16,19,24H,5-6,9-10,17-18H2,1-2H3
InChIKeyVHYLFNWBACIKLM-UHFFFAOYSA-N
XLogP5.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one (CID 70162783) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one is COc1ccc(N2C(=O)c3cc(C(=O)N4Cc5ccccc5C4)ccc3C2C)cc1OC1CCCC1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one?
The InChIKey is VHYLFNWBACIKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-19-25-13-11-20(29(33)31-17-21-7-3-4-8-22(21)18-31)15-26(25)30(34)32(19)23-12-14-27(35-2)28(16-23)36-24-9-5-6-10-24/h3-4,7-8,11-16,19,24H,5-6,9-10,17-18H2,1-2H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one?
2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one has a molecular weight of 482.58 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 70162783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).