(2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide

C26H39N3O7 — CID 118353408

IUPAC(2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
SMILESCOc1ccc([C@@H]2OCC(C)(C)C(C(=O)NCCC(O)C(=O)NCC3CCN(C(C)=O)CC3)O2)cc1
InChIInChI=1S/C26H39N3O7/c1-17(30)29-13-10-18(11-14-29)15-28-23(32)21(31)9-12-27-24(33)22-26(2,3)16-35-25(36-22)19-5-7-20(34-4)8-6-19/h5-8,18,21-22,25,31H,9-16H2,1-4H3,(H,27,33)(H,28,32)/t21?,22?,25-/m1/s1
InChIKeyHNXFYXDXZALFTD-XUNZJTMSSA-N
MW505.61 g/mol
LogP1.38
Rot. Bonds9

About (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide

(2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide (PubChem CID 118353408) has the molecular formula C26H39N3O7 and a molecular weight of 505.61 g/mol. Its IUPAC name is (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
PubChem CID118353408
Molecular FormulaC26H39N3O7
Molecular Weight505.61 g/mol
Exact Mass505.28
IUPAC Name(2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
SMILESCOc1ccc([C@@H]2OCC(C)(C)C(C(=O)NCCC(O)C(=O)NCC3CCN(C(C)=O)CC3)O2)cc1
InChIInChI=1S/C26H39N3O7/c1-17(30)29-13-10-18(11-14-29)15-28-23(32)21(31)9-12-27-24(33)22-26(2,3)16-35-25(36-22)19-5-7-20(34-4)8-6-19/h5-8,18,21-22,25,31H,9-16H2,1-4H3,(H,27,33)(H,28,32)/t21?,22?,25-/m1/s1
InChIKeyHNXFYXDXZALFTD-XUNZJTMSSA-N
XLogP1.38
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide with MolForge

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Related Compounds

(4R)-N-[3-hydroxy-4-oxo-4-[[1-(4-phenylphenyl)sulfonylpiperidin-4-yl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 118362008
2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid
CID 118271350
ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate
CID 118353415
(4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 118361991
(4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 59602796
2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-(oxolan-2-ylmethyl)hexanamide
CID 159332434
2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide
CID 149472562
N-[(1-acetylpiperidin-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 110736220
1-acetyl-4-(4-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42680263
2-cyclopentyl-N-[2-[(3R)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 95351155
1-(4-methoxybenzoyl)-N-(3-methylbutyl)piperidine-4-carboxamide
CID 113005518
N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
CID 87053719

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
The IUPAC name of (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide (CID 118353408) is (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide.
What is the SMILES notation for (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
The canonical SMILES for (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide is COc1ccc([C@@H]2OCC(C)(C)C(C(=O)NCCC(O)C(=O)NCC3CCN(C(C)=O)CC3)O2)cc1.
What is the InChIKey of (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
The InChIKey is HNXFYXDXZALFTD-XUNZJTMSSA-N. The full InChI is InChI=1S/C26H39N3O7/c1-17(30)29-13-10-18(11-14-29)15-28-23(32)21(31)9-12-27-24(33)22-26(2,3)16-35-25(36-22)19-5-7-20(34-4)8-6-19/h5-8,18,21-22,25,31H,9-16H2,1-4H3,(H,27,33)(H,28,32)/t21?,22?,25-/m1/s1.
What are the key properties of (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide?
(2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide has a molecular weight of 505.61 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 118353408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).