6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one

C23H26N2O5 — CID 155506669

IUPAC6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CC[C@@H](O)[C@@](CO)(Cc4ccccc4)C3)cc21
InChIInChI=1S/C23H26N2O5/c1-24-18-11-17(7-8-19(18)30-13-21(24)28)22(29)25-10-9-20(27)23(14-25,15-26)12-16-5-3-2-4-6-16/h2-8,11,20,26-27H,9-10,12-15H2,1H3/t20-,23+/m1/s1
InChIKeyGFRIXVPXCJFSIQ-OFNKIYASSA-N
MW410.47 g/mol
LogP1.47
Rot. Bonds4

About 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one

6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 155506669) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID155506669
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CC[C@@H](O)[C@@](CO)(Cc4ccccc4)C3)cc21
InChIInChI=1S/C23H26N2O5/c1-24-18-11-17(7-8-19(18)30-13-21(24)28)22(29)25-10-9-20(27)23(14-25,15-26)12-16-5-3-2-4-6-16/h2-8,11,20,26-27H,9-10,12-15H2,1H3/t20-,23+/m1/s1
InChIKeyGFRIXVPXCJFSIQ-OFNKIYASSA-N
XLogP1.47
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833
6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 162632414
6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 56907101
6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 126454100
(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 164691603
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893
3-methyl-9-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 118784014
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 155492396
4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
CID 110806908
6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155913899
N-[[1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methyl]furan-3-carboxamide
CID 131908186

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one (CID 155506669) is 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)N3CC[C@@H](O)[C@@](CO)(Cc4ccccc4)C3)cc21.
What is the InChIKey of 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is GFRIXVPXCJFSIQ-OFNKIYASSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-24-18-11-17(7-8-19(18)30-13-21(24)28)22(29)25-10-9-20(27)23(14-25,15-26)12-16-5-3-2-4-6-16/h2-8,11,20,26-27H,9-10,12-15H2,1H3/t20-,23+/m1/s1.
What are the key properties of 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 410.47 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 155506669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).