2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione

C32H33N3O3 — CID 86703871

IUPAC2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione
SMILESCN1CCC(OC(c2cccc(C#CCCCCN3C(=O)c4ccccc4C3=O)c2)c2ccccn2)CC1
InChIInChI=1S/C32H33N3O3/c1-34-21-17-26(18-22-34)38-30(29-16-7-8-19-33-29)25-13-10-12-24(23-25)11-4-2-3-9-20-35-31(36)27-14-5-6-15-28(27)32(35)37/h5-8,10,12-16,19,23,26,30H,2-3,9,17-18,20-22H2,1H3
InChIKeyHJUGOJQKUAMRTL-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.10
Rot. Bonds8

About 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione

2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione (PubChem CID 86703871) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione
PubChem CID86703871
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione
SMILESCN1CCC(OC(c2cccc(C#CCCCCN3C(=O)c4ccccc4C3=O)c2)c2ccccn2)CC1
InChIInChI=1S/C32H33N3O3/c1-34-21-17-26(18-22-34)38-30(29-16-7-8-19-33-29)25-13-10-12-24(23-25)11-4-2-3-9-20-35-31(36)27-14-5-6-15-28(27)32(35)37/h5-8,10,12-16,19,23,26,30H,2-3,9,17-18,20-22H2,1H3
InChIKeyHJUGOJQKUAMRTL-UHFFFAOYSA-N
XLogP5.10
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione with MolForge

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Related Compounds

6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine
CID 72694724
2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine
CID 67512103
2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione
CID 67203127
5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde
CID 53397867
tert-butyl 4-[3-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenoxy]piperidine-1-carboxylate
CID 67203241
2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine
CID 150785328
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537
2-hept-6-ynylisoindole-1,3-dione
CID 154098229
calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)
CID 162623673
4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one
CID 15055881
2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione
CID 90558819

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione (CID 86703871) is 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione is CN1CCC(OC(c2cccc(C#CCCCCN3C(=O)c4ccccc4C3=O)c2)c2ccccn2)CC1.
What is the InChIKey of 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione?
The InChIKey is HJUGOJQKUAMRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-34-21-17-26(18-22-34)38-30(29-16-7-8-19-33-29)25-13-10-12-24(23-25)11-4-2-3-9-20-35-31(36)27-14-5-6-15-28(27)32(35)37/h5-8,10,12-16,19,23,26,30H,2-3,9,17-18,20-22H2,1H3.
What are the key properties of 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione?
2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione has a molecular weight of 507.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 86703871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).