1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol

C26H37N3O2 — CID 175382622

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

1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol (PubChem CID 175382622) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

• Compound Name: 1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol
• PubChem CID: 175382622
• Molecular Formula: C26H37N3O2
• Molecular Weight: 423.60 g/mol
• Exact Mass: 423.29
• IUPAC Name: 1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol
• SMILES: CC(C)c1ccc(C(O)(c2cncc(N3CC[C@H](C(C)O)C3)c2)C2(C)CN(C)C2)cc1
• InChI: InChI=1S/C26H37N3O2/c1-18(2)20-6-8-22(9-7-20)26(31,25(4)16-28(5)17-25)23-12-24(14-27-13-23)29-11-10-21(15-29)19(3)30/h6-9,12-14,18-19,21,30-31H,10-11,15-17H2,1-5H3/t19?,21-,26?/m0/s1
• InChIKey: NJGGOCSHJVKNBQ-AHRWMNNESA-N
• XLogP: 3.60
• TPSA: 59.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol (CID 175382622) is 1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol.

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

The canonical SMILES for 1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol is CC(C)c1ccc(C(O)(c2cncc(N3CC[C@H](C(C)O)C3)c2)C2(C)CN(C)C2)cc1.

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

The InChIKey is NJGGOCSHJVKNBQ-AHRWMNNESA-N. The full InChI is InChI=1S/C26H37N3O2/c1-18(2)20-6-8-22(9-7-20)26(31,25(4)16-28(5)17-25)23-12-24(14-27-13-23)29-11-10-21(15-29)19(3)30/h6-9,12-14,18-19,21,30-31H,10-11,15-17H2,1-5H3/t19?,21-,26?/m0/s1.

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

1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol has a molecular weight of 423.60 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 175382622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).