2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol

C29H39N5O3 — CID 171853784

About 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol

2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 171853784) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
• PubChem CID: 171853784
• Molecular Formula: C29H39N5O3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.31
• IUPAC Name: 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
• SMILES: CC(C)c1ccc([C@](O)(c2cncc(-c3nc(C4CCOCC4)n(CCO)n3)c2)C2(C)CN(C)C2)cc1
• InChI: InChI=1S/C29H39N5O3/c1-20(2)21-5-7-24(8-6-21)29(36,28(3)18-33(4)19-28)25-15-23(16-30-17-25)26-31-27(34(32-26)11-12-35)22-9-13-37-14-10-22/h5-8,15-17,20,22,35-36H,9-14,18-19H2,1-4H3/t29-/m0/s1
• InChIKey: MLFSGAKMPMNWPN-LJAQVGFWSA-N
• XLogP: 3.54
• TPSA: 96.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol (CID 171853784) is 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol.

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

The canonical SMILES for 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol is CC(C)c1ccc([C@](O)(c2cncc(-c3nc(C4CCOCC4)n(CCO)n3)c2)C2(C)CN(C)C2)cc1.

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

The InChIKey is MLFSGAKMPMNWPN-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-20(2)21-5-7-24(8-6-21)29(36,28(3)18-33(4)19-28)25-15-23(16-30-17-25)26-31-27(34(32-26)11-12-35)22-9-13-37-14-10-22/h5-8,15-17,20,22,35-36H,9-14,18-19H2,1-4H3/t29-/m0/s1.

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

2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 505.66 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 171853784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).