2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol

C34H33N3OS — CID 91025843

IUPAC2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol
SMILESCc1cnc(C2(CC=CCN3CCC(n4cc5ccccc5c4O)CC3)c3ccccc3-c3ccccc32)s1
InChIInChI=1S/C34H33N3OS/c1-24-22-35-33(39-24)34(30-14-6-4-12-28(30)29-13-5-7-15-31(29)34)18-8-9-19-36-20-16-26(17-21-36)37-23-25-10-2-3-11-27(25)32(37)38/h2-15,22-23,26,38H,16-21H2,1H3
InChIKeyBBLNPCOFPRHENX-UHFFFAOYSA-N
MW531.73 g/mol
LogP7.71
Rot. Bonds6

About 2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol

2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol (PubChem CID 91025843) has the molecular formula C34H33N3OS and a molecular weight of 531.73 g/mol. Its IUPAC name is 2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol.

Molecular Properties

Compound Name2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol
PubChem CID91025843
Molecular FormulaC34H33N3OS
Molecular Weight531.73 g/mol
Exact Mass531.23
IUPAC Name2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol
SMILESCc1cnc(C2(CC=CCN3CCC(n4cc5ccccc5c4O)CC3)c3ccccc3-c3ccccc32)s1
InChIInChI=1S/C34H33N3OS/c1-24-22-35-33(39-24)34(30-14-6-4-12-28(30)29-13-5-7-15-31(29)34)18-8-9-19-36-20-16-26(17-21-36)37-23-25-10-2-3-11-27(25)32(37)38/h2-15,22-23,26,38H,16-21H2,1H3
InChIKeyBBLNPCOFPRHENX-UHFFFAOYSA-N
XLogP7.71
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol?
The IUPAC name of 2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol (CID 91025843) is 2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol.
What is the SMILES notation for 2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol?
The canonical SMILES for 2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol is Cc1cnc(C2(CC=CCN3CCC(n4cc5ccccc5c4O)CC3)c3ccccc3-c3ccccc32)s1.
What is the InChIKey of 2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol?
The InChIKey is BBLNPCOFPRHENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3OS/c1-24-22-35-33(39-24)34(30-14-6-4-12-28(30)29-13-5-7-15-31(29)34)18-8-9-19-36-20-16-26(17-21-36)37-23-25-10-2-3-11-27(25)32(37)38/h2-15,22-23,26,38H,16-21H2,1H3.
What are the key properties of 2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol?
2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol has a molecular weight of 531.73 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[9-(5-methyl-1,3-thiazol-2-yl)fluoren-9-yl]but-2-enyl]piperidin-4-yl]isoindol-1-ol is sourced from PubChem (CID 91025843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).