2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide

C22H31N3O3 — CID 50943014

IUPAC2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCOCC1CCC(N2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)CC1
InChIInChI=1S/C22H31N3O3/c1-28-14-15-5-7-17(8-6-15)24-11-9-18(10-12-24)25-13-16-3-2-4-19(21(23)26)20(16)22(25)27/h2-4,15,17-18H,5-14H2,1H3,(H2,23,26)
InChIKeyHTKJTEKPUISRBJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.41
Rot. Bonds5

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

2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 50943014) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID50943014
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCOCC1CCC(N2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)CC1
InChIInChI=1S/C22H31N3O3/c1-28-14-15-5-7-17(8-6-15)24-11-9-18(10-12-24)25-13-16-3-2-4-19(21(23)26)20(16)22(25)27/h2-4,15,17-18H,5-14H2,1H3,(H2,23,26)
InChIKeyHTKJTEKPUISRBJ-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 ≤ 500385.51
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-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (CID 50943014) is 2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is COCC1CCC(N2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)CC1.
What is the InChIKey of 2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is HTKJTEKPUISRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-28-14-15-5-7-17(8-6-15)24-11-9-18(10-12-24)25-13-16-3-2-4-19(21(23)26)20(16)22(25)27/h2-4,15,17-18H,5-14H2,1H3,(H2,23,26).
What are the key properties of 2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide?
2-[1-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 385.51 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-[4-(methoxymethyl)cyclohexyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50943014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).