(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one

C32H41N3O4 — CID 44504174

About (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one

(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one (PubChem CID 44504174) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one.

Molecular Properties

• Compound Name: (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
• PubChem CID: 44504174
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C32H41N3O4/c1-23-19-35(24(2)22-36)32(37)18-26-17-27(33(3)4)13-16-30(26)39-31(23)21-34(5)20-25-11-14-29(15-12-25)38-28-9-7-6-8-10-28/h6-17,23-24,31,36H,18-22H2,1-5H3/t23-,24-,31+/m0/s1
• InChIKey: KPMYWLOWNANZDW-ISTJGCCRSA-N
• XLogP: 4.83
• TPSA: 65.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?

The IUPAC name of (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one (CID 44504174) is (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one.

What is the SMILES notation for (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?

The canonical SMILES for (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one is C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?

The InChIKey is KPMYWLOWNANZDW-ISTJGCCRSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-23-19-35(24(2)22-36)32(37)18-26-17-27(33(3)4)13-16-30(26)39-31(23)21-34(5)20-25-11-14-29(15-12-25)38-28-9-7-6-8-10-28/h6-17,23-24,31,36H,18-22H2,1-5H3/t23-,24-,31+/m0/s1.

What are the key properties of (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?

(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one has a molecular weight of 531.70 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one is sourced from PubChem (CID 44504174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).