(3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone

C17H25N3O4 — CID 118769125

IUPAC(3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
SMILESCc1ncn(C)c1C(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C17H25N3O4/c1-11-15(19(2)10-18-11)16(21)20-7-12-8-24-6-4-17(12,22)13-9-23-5-3-14(13)20/h10,12-14,22H,3-9H2,1-2H3/t12-,13+,14-,17-/m0/s1
InChIKeyXMOGFTKUPIGWIY-LOUJCGABSA-N
MW335.40 g/mol
LogP0.36
Rot. Bonds1

About (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone

(3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone (PubChem CID 118769125) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
PubChem CID118769125
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
SMILESCc1ncn(C)c1C(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C17H25N3O4/c1-11-15(19(2)10-18-11)16(21)20-7-12-8-24-6-4-17(12,22)13-9-23-5-3-14(13)20/h10,12-14,22H,3-9H2,1-2H3/t12-,13+,14-,17-/m0/s1
InChIKeyXMOGFTKUPIGWIY-LOUJCGABSA-N
XLogP0.36
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone with MolForge

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Related Compounds

(2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
CID 118761133
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 118763939
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
CID 118769767
(2,6-dimethoxyphenyl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
CID 118783227
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 119066691
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 118767641
[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 118792952
6-ethyl-4-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carbonyl]-1H-pyridin-2-one
CID 118766140
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 119071166
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118776999
(1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
CID 118782805
(1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
CID 118785001

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
The IUPAC name of (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone (CID 118769125) is (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone.
What is the SMILES notation for (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
The canonical SMILES for (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone is Cc1ncn(C)c1C(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21.
What is the InChIKey of (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
The InChIKey is XMOGFTKUPIGWIY-LOUJCGABSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11-15(19(2)10-18-11)16(21)20-7-12-8-24-6-4-17(12,22)13-9-23-5-3-14(13)20/h10,12-14,22H,3-9H2,1-2H3/t12-,13+,14-,17-/m0/s1.
What are the key properties of (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone?
(3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone has a molecular weight of 335.40 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone is sourced from PubChem (CID 118769125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).