2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

C22H25N3O3 — CID 50943325

IUPAC2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCOc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
InChIInChI=1S/C22H25N3O3/c1-28-18-6-2-4-15(12-18)13-24-10-8-17(9-11-24)25-14-16-5-3-7-19(21(23)26)20(16)22(25)27/h2-7,12,17H,8-11,13-14H2,1H3,(H2,23,26)
InChIKeyHOUBLQHUJDBMLG-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.41
Rot. Bonds5

About 2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 50943325) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID50943325
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCOc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
InChIInChI=1S/C22H25N3O3/c1-28-18-6-2-4-15(12-18)13-24-10-8-17(9-11-24)25-14-16-5-3-7-19(21(23)26)20(16)22(25)27/h2-7,12,17H,8-11,13-14H2,1H3,(H2,23,26)
InChIKeyHOUBLQHUJDBMLG-UHFFFAOYSA-N
XLogP2.41
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (CID 50943325) is 2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is COc1cccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c1.
What is the InChIKey of 2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is HOUBLQHUJDBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-18-6-2-4-15(12-18)13-24-10-8-17(9-11-24)25-14-16-5-3-7-19(21(23)26)20(16)22(25)27/h2-7,12,17H,8-11,13-14H2,1H3,(H2,23,26).
What are the key properties of 2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50943325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).