[9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C29H36N4O3S — CID 46238901

About [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 46238901) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
• PubChem CID: 46238901
• Molecular Formula: C29H36N4O3S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.25
• IUPAC Name: [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
• SMILES: Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CN[C@@H](CO)c5ccccc5)c4)CC3)C2)cs1
• InChI: InChI=1S/C29H36N4O3S/c1-22-31-27(20-37-22)28(35)33-14-15-36-29(21-33)10-12-32(13-11-29)18-24-7-5-6-23(16-24)17-30-26(19-34)25-8-3-2-4-9-25/h2-9,16,20,26,30,34H,10-15,17-19,21H2,1H3/t26-/m0/s1
• InChIKey: FQDXQKUKFNZMOQ-SANMLTNESA-N
• XLogP: 3.78
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?

The IUPAC name of [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 46238901) is [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?

The canonical SMILES for [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CN[C@@H](CO)c5ccccc5)c4)CC3)C2)cs1.

What is the InChIKey of [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?

The InChIKey is FQDXQKUKFNZMOQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-22-31-27(20-37-22)28(35)33-14-15-36-29(21-33)10-12-32(13-11-29)18-24-7-5-6-23(16-24)17-30-26(19-34)25-8-3-2-4-9-25/h2-9,16,20,26,30,34H,10-15,17-19,21H2,1H3/t26-/m0/s1.

What are the key properties of [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?

[9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 520.70 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[[3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 46238901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).