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

C28H39N3O2 — CID 175382813

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

1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 175382813) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-(2-methylpropyl)pyrrolidin-2-one
• PubChem CID: 175382813
• Molecular Formula: C28H39N3O2
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.30
• IUPAC Name: 1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-(2-methylpropyl)pyrrolidin-2-one
• SMILES: CC(C)CC1CC(=O)N(c2cncc(C(O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)C1
• InChI: InChI=1S/C28H39N3O2/c1-19(2)11-21-12-26(32)31(16-21)25-13-24(14-29-15-25)28(33,27(5)17-30(6)18-27)23-9-7-22(8-10-23)20(3)4/h7-10,13-15,19-21,33H,11-12,16-18H2,1-6H3
• InChIKey: MXGYKLOEXRRIOE-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-(2-methylpropyl)pyrrolidin-2-one (CID 175382813) is 1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-(2-methylpropyl)pyrrolidin-2-one.

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

The canonical SMILES for 1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-(2-methylpropyl)pyrrolidin-2-one is CC(C)CC1CC(=O)N(c2cncc(C(O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)C1.

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

The InChIKey is MXGYKLOEXRRIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-19(2)11-21-12-26(32)31(16-21)25-13-24(14-29-15-25)28(33,27(5)17-30(6)18-27)23-9-7-22(8-10-23)20(3)4/h7-10,13-15,19-21,33H,11-12,16-18H2,1-6H3.

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

1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 449.64 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-4-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 175382813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).