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

C30H39N3O2 — CID 175382940

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

4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(5-methyl-3-pyridinyl)butan-2-ol (PubChem CID 175382940) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(5-methyl-3-pyridinyl)butan-2-ol.

Molecular Properties

• Compound Name: 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(5-methyl-3-pyridinyl)butan-2-ol
• PubChem CID: 175382940
• Molecular Formula: C30H39N3O2
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.30
• IUPAC Name: 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(5-methyl-3-pyridinyl)butan-2-ol
• SMILES: Cc1cncc(C(C)(O)CCc2cncc(C(O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)c1
• InChI: InChI=1S/C30H39N3O2/c1-21(2)24-7-9-25(10-8-24)30(35,28(4)19-33(6)20-28)27-14-23(16-32-18-27)11-12-29(5,34)26-13-22(3)15-31-17-26/h7-10,13-18,21,34-35H,11-12,19-20H2,1-6H3
• InChIKey: QORPFAYPDUEKAH-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 69.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(5-methyl-3-pyridinyl)butan-2-ol (CID 175382940) is 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(5-methyl-3-pyridinyl)butan-2-ol.

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

The canonical SMILES for 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(5-methyl-3-pyridinyl)butan-2-ol is Cc1cncc(C(C)(O)CCc2cncc(C(O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)c1.

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

The InChIKey is QORPFAYPDUEKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-21(2)24-7-9-25(10-8-24)30(35,28(4)19-33(6)20-28)27-14-23(16-32-18-27)11-12-29(5,34)26-13-22(3)15-31-17-26/h7-10,13-18,21,34-35H,11-12,19-20H2,1-6H3.

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

4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(5-methyl-3-pyridinyl)butan-2-ol has a molecular weight of 473.66 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(5-methyl-3-pyridinyl)butan-2-ol is sourced from PubChem (CID 175382940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).