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

C27H39N3O4 — CID 54613958

IUPAC(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
SMILESCOc1ccc(CN(C)C[C@@H]2Oc3ccc(N(C)C)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C27H39N3O4/c1-19-15-30(20(2)18-31)27(32)14-22-13-23(28(3)4)9-12-25(22)34-26(19)17-29(5)16-21-7-10-24(33-6)11-8-21/h7-13,19-20,26,31H,14-18H2,1-6H3/t19-,20+,26+/m1/s1
InChIKeyPDTLFWMSVVXDKF-GOHWNWGWSA-N
MW469.63 g/mol
LogP3.04
Rot. Bonds8

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

(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one (PubChem CID 54613958) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is (2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one.

Molecular Properties

Compound Name(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
PubChem CID54613958
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
SMILESCOc1ccc(CN(C)C[C@@H]2Oc3ccc(N(C)C)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C27H39N3O4/c1-19-15-30(20(2)18-31)27(32)14-22-13-23(28(3)4)9-12-25(22)34-26(19)17-29(5)16-21-7-10-24(33-6)11-8-21/h7-13,19-20,26,31H,14-18H2,1-6H3/t19-,20+,26+/m1/s1
InChIKeyPDTLFWMSVVXDKF-GOHWNWGWSA-N
XLogP3.04
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44500741
N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 44502377
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
CID 44616427
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44502992
4,4,4-trifluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
CID 44618085
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
CID 44504416
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
CID 44503063
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
CID 44502978
1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea
CID 44620218
1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea
CID 44500371
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide
CID 44501386

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?
The IUPAC name of (2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one (CID 54613958) is (2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one.
What is the SMILES notation for (2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?
The canonical SMILES for (2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one is COc1ccc(CN(C)C[C@@H]2Oc3ccc(N(C)C)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1.
What is the InChIKey of (2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?
The InChIKey is PDTLFWMSVVXDKF-GOHWNWGWSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-19-15-30(20(2)18-31)27(32)14-22-13-23(28(3)4)9-12-25(22)34-26(19)17-29(5)16-21-7-10-24(33-6)11-8-21/h7-13,19-20,26,31H,14-18H2,1-6H3/t19-,20+,26+/m1/s1.
What are the key properties of (2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?
(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one has a molecular weight of 469.63 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one is sourced from PubChem (CID 54613958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).