3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one

C21H24N2O3 — CID 57121295

IUPAC3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3ccccc3C2N)cc1OCC1CCCC1
InChIInChI=1S/C21H24N2O3/c1-25-18-11-10-15(12-19(18)26-13-14-6-2-3-7-14)23-20(22)16-8-4-5-9-17(16)21(23)24/h4-5,8-12,14,20H,2-3,6-7,13,22H2,1H3
InChIKeyKDEZCSQZUPXOOX-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.88
Rot. Bonds5

About 3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one

3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one (PubChem CID 57121295) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one
PubChem CID57121295
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3ccccc3C2N)cc1OCC1CCCC1
InChIInChI=1S/C21H24N2O3/c1-25-18-11-10-15(12-19(18)26-13-14-6-2-3-7-14)23-20(22)16-8-4-5-9-17(16)21(23)24/h4-5,8-12,14,20H,2-3,6-7,13,22H2,1H3
InChIKeyKDEZCSQZUPXOOX-UHFFFAOYSA-N
XLogP3.88
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one?
The IUPAC name of 3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one (CID 57121295) is 3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one?
The canonical SMILES for 3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one is COc1ccc(N2C(=O)c3ccccc3C2N)cc1OCC1CCCC1.
What is the InChIKey of 3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one?
The InChIKey is KDEZCSQZUPXOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-18-11-10-15(12-19(18)26-13-14-6-2-3-7-14)23-20(22)16-8-4-5-9-17(16)21(23)24/h4-5,8-12,14,20H,2-3,6-7,13,22H2,1H3.
What are the key properties of 3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one?
3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one has a molecular weight of 352.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one is sourced from PubChem (CID 57121295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).