3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol

C24H32N2O2 — CID 175382570

About 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol

3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol (PubChem CID 175382570) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol.

Molecular Properties

• Compound Name: 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol
• PubChem CID: 175382570
• Molecular Formula: C24H32N2O2
• Molecular Weight: 380.53 g/mol
• Exact Mass: 380.25
• IUPAC Name: 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol
• SMILES: C=C(CCO)c1cncc(C(O)(c2ccc(C(C)C)cc2)C2(C)CN(C)C2)c1
• InChI: InChI=1S/C24H32N2O2/c1-17(2)19-6-8-21(9-7-19)24(28,23(4)15-26(5)16-23)22-12-20(13-25-14-22)18(3)10-11-27/h6-9,12-14,17,27-28H,3,10-11,15-16H2,1-2,4-5H3
• InChIKey: VXHZSAAGKCGTGS-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 56.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol?

The IUPAC name of 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol (CID 175382570) is 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol.

What is the SMILES notation for 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol?

The canonical SMILES for 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol is C=C(CCO)c1cncc(C(O)(c2ccc(C(C)C)cc2)C2(C)CN(C)C2)c1.

What is the InChIKey of 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol?

The InChIKey is VXHZSAAGKCGTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-17(2)19-6-8-21(9-7-19)24(28,23(4)15-26(5)16-23)22-12-20(13-25-14-22)18(3)10-11-27/h6-9,12-14,17,27-28H,3,10-11,15-16H2,1-2,4-5H3.

What are the key properties of 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol?

3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol has a molecular weight of 380.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol is sourced from PubChem (CID 175382570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).