7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one

C21H23N3O2 — CID 158103761

IUPAC7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one
SMILES[C-]#[N+]c1cccc(N2CCC(C3=NCC4=C3C(C)(O)CC(=O)C4)CC2)c1
InChIInChI=1S/C21H23N3O2/c1-21(26)12-18(25)10-15-13-23-20(19(15)21)14-6-8-24(9-7-14)17-5-3-4-16(11-17)22-2/h3-5,11,14,26H,6-10,12-13H2,1H3
InChIKeyFPOURSMKLPPIBI-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.32
Rot. Bonds2

About 7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one

7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one (PubChem CID 158103761) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one.

Molecular Properties

Compound Name7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one
PubChem CID158103761
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one
SMILES[C-]#[N+]c1cccc(N2CCC(C3=NCC4=C3C(C)(O)CC(=O)C4)CC2)c1
InChIInChI=1S/C21H23N3O2/c1-21(26)12-18(25)10-15-13-23-20(19(15)21)14-6-8-24(9-7-14)17-5-3-4-16(11-17)22-2/h3-5,11,14,26H,6-10,12-13H2,1H3
InChIKeyFPOURSMKLPPIBI-UHFFFAOYSA-N
XLogP3.32
TPSA57.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one?
The IUPAC name of 7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one (CID 158103761) is 7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one.
What is the SMILES notation for 7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one?
The canonical SMILES for 7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one is [C-]#[N+]c1cccc(N2CCC(C3=NCC4=C3C(C)(O)CC(=O)C4)CC2)c1.
What is the InChIKey of 7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one?
The InChIKey is FPOURSMKLPPIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-21(26)12-18(25)10-15-13-23-20(19(15)21)14-6-8-24(9-7-14)17-5-3-4-16(11-17)22-2/h3-5,11,14,26H,6-10,12-13H2,1H3.
What are the key properties of 7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one?
7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one has a molecular weight of 349.43 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-[1-(3-isocyanophenyl)piperidin-4-yl]-7-methyl-4,6-dihydro-3H-isoindol-5-one is sourced from PubChem (CID 158103761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).