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

C25H35N3O2 — CID 157025946

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

1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol (PubChem CID 157025946) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol
• PubChem CID: 157025946
• Molecular Formula: C25H35N3O2
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.27
• IUPAC Name: 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol
• SMILES: CC(C)c1ccc([C@](O)(c2cncc(N3CCCC(O)C3)c2)C2(C)CN(C)C2)cc1
• InChI: InChI=1S/C25H35N3O2/c1-18(2)19-7-9-20(10-8-19)25(30,24(3)16-27(4)17-24)21-12-22(14-26-13-21)28-11-5-6-23(29)15-28/h7-10,12-14,18,23,29-30H,5-6,11,15-17H2,1-4H3/t23?,25-/m0/s1
• InChIKey: LGKBTFRNCGVLSZ-YNMFNDETSA-N
• XLogP: 3.35
• TPSA: 59.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol (CID 157025946) is 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol.

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

The canonical SMILES for 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol is CC(C)c1ccc([C@](O)(c2cncc(N3CCCC(O)C3)c2)C2(C)CN(C)C2)cc1.

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

The InChIKey is LGKBTFRNCGVLSZ-YNMFNDETSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-18(2)19-7-9-20(10-8-19)25(30,24(3)16-27(4)17-24)21-12-22(14-26-13-21)28-11-5-6-23(29)15-28/h7-10,12-14,18,23,29-30H,5-6,11,15-17H2,1-4H3/t23?,25-/m0/s1.

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

1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol has a molecular weight of 409.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 157025946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).