[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol

C30H35NO2 — CID 134579799

About [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol

[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol (PubChem CID 134579799) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol.

Molecular Properties

• Compound Name: [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol
• PubChem CID: 134579799
• Molecular Formula: C30H35NO2
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.27
• IUPAC Name: [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol
• SMILES: CC(C)(C)Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CC(CO)C2)cc1
• InChI: InChI=1S/C30H35NO2/c1-30(2,3)33-26-14-16-28-24(17-26)11-15-27(22-7-5-4-6-8-22)29(28)23-9-12-25(13-10-23)31-18-21(19-31)20-32/h4-10,12-14,16-17,21,27,29,32H,11,15,18-20H2,1-3H3/t27-,29+/m1/s1
• InChIKey: WUJWNQORKOFGJJ-PXJZQJOASA-N
• XLogP: 6.15
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol?

The IUPAC name of [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol (CID 134579799) is [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol.

What is the SMILES notation for [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol?

The canonical SMILES for [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol is CC(C)(C)Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CC(CO)C2)cc1.

What is the InChIKey of [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol?

The InChIKey is WUJWNQORKOFGJJ-PXJZQJOASA-N. The full InChI is InChI=1S/C30H35NO2/c1-30(2,3)33-26-14-16-28-24(17-26)11-15-27(22-7-5-4-6-8-22)29(28)23-9-12-25(13-10-23)31-18-21(19-31)20-32/h4-10,12-14,16-17,21,27,29,32H,11,15,18-20H2,1-3H3/t27-,29+/m1/s1.

What are the key properties of [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol?

[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol has a molecular weight of 441.62 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methanol is sourced from PubChem (CID 134579799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).