6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

About 6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 135307299) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name	6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID	135307299
Molecular Formula	C23H23N5O2
Molecular Weight	401.47 g/mol
Exact Mass	401.19
IUPAC Name	6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILES	CC(C)n1cnnc1-c1cccc(N2Cc3ccc(C#CC(C)(C)O)cc3C2=O)n1
InChI	InChI=1S/C23H23N5O2/c1-15(2)28-14-24-26-21(28)19-6-5-7-20(25-19)27-13-17-9-8-16(10-11-23(3,4)30)12-18(17)22(27)29/h5-9,12,14-15,30H,13H2,1-4H3
InChIKey	FGGBYCGIGKCVSR-UHFFFAOYSA-N
XLogP	3.20
TPSA	84.14 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

The IUPAC name of 6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 135307299) is 6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

The canonical SMILES for 6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(C#CC(C)(C)O)cc3C2=O)n1.

What is the InChIKey of 6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

The InChIKey is FGGBYCGIGKCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15(2)28-14-24-26-21(28)19-6-5-7-20(25-19)27-13-17-9-8-16(10-11-23(3,4)30)12-18(17)22(27)29/h5-9,12,14-15,30H,13H2,1-4H3.

What are the key properties of 6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 401.47 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-hydroxy-3-methylbut-1-ynyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 135307299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).