(1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

C29H37N3O2 — CID 175382726

About (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

(1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (PubChem CID 175382726) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.

Molecular Properties

• Compound Name: (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
• PubChem CID: 175382726
• Molecular Formula: C29H37N3O2
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.29
• IUPAC Name: (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
• SMILES: CC(C)c1ccc(C(O)(c2cncc(-c3ccc(C4CCOCC4)[nH]3)c2)C2(C)CN(C)C2)cc1
• InChI: InChI=1S/C29H37N3O2/c1-20(2)21-5-7-24(8-6-21)29(33,28(3)18-32(4)19-28)25-15-23(16-30-17-25)27-10-9-26(31-27)22-11-13-34-14-12-22/h5-10,15-17,20,22,31,33H,11-14,18-19H2,1-4H3
• InChIKey: UCFAPZTZODQFIZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?

The IUPAC name of (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (CID 175382726) is (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.

What is the SMILES notation for (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?

The canonical SMILES for (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is CC(C)c1ccc(C(O)(c2cncc(-c3ccc(C4CCOCC4)[nH]3)c2)C2(C)CN(C)C2)cc1.

What is the InChIKey of (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?

The InChIKey is UCFAPZTZODQFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-20(2)21-5-7-24(8-6-21)29(33,28(3)18-32(4)19-28)25-15-23(16-30-17-25)27-10-9-26(31-27)22-11-13-34-14-12-22/h5-10,15-17,20,22,31,33H,11-14,18-19H2,1-4H3.

What are the key properties of (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?

(1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol has a molecular weight of 459.63 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dimethylazetidin-3-yl)-[5-[5-(oxan-4-yl)-1H-pyrrol-2-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 175382726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).