1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline

C26H31Cl2N3O3 — CID 161352687

IUPAC1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1.Cc1ccc2c(c1)CCN(C)C2
InChIInChI=1S/C15H16Cl2N2O3.C11H15N/c1-20-7-12-8-21-15(22-12,9-19-5-4-18-10-19)13-3-2-11(16)6-14(13)17;1-9-3-4-11-8-12(2)6-5-10(11)7-9/h2-6,10,12H,7-9H2,1H3;3-4,7H,5-6,8H2,1-2H3/t12-,15-;/m0./s1
InChIKeyVOCYVSICAGSZFD-NXCSSKFKSA-N
MW504.46 g/mol
LogP5.09
Rot. Bonds5

About 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline

1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 161352687) has the molecular formula C26H31Cl2N3O3 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID161352687
Molecular FormulaC26H31Cl2N3O3
Molecular Weight504.46 g/mol
Exact Mass503.17
IUPAC Name1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1.Cc1ccc2c(c1)CCN(C)C2
InChIInChI=1S/C15H16Cl2N2O3.C11H15N/c1-20-7-12-8-21-15(22-12,9-19-5-4-18-10-19)13-3-2-11(16)6-14(13)17;1-9-3-4-11-8-12(2)6-5-10(11)7-9/h2-6,10,12H,7-9H2,1H3;3-4,7H,5-6,8H2,1-2H3/t12-,15-;/m0./s1
InChIKeyVOCYVSICAGSZFD-NXCSSKFKSA-N
XLogP5.09
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70589136
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate
CID 70588713
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 21152259
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70588683
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54216423
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
CID 70575721
2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate
CID 53436215

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline (CID 161352687) is 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline is COC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1.Cc1ccc2c(c1)CCN(C)C2.
What is the InChIKey of 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is VOCYVSICAGSZFD-NXCSSKFKSA-N. The full InChI is InChI=1S/C15H16Cl2N2O3.C11H15N/c1-20-7-12-8-21-15(22-12,9-19-5-4-18-10-19)13-3-2-11(16)6-14(13)17;1-9-3-4-11-8-12(2)6-5-10(11)7-9/h2-6,10,12H,7-9H2,1H3;3-4,7H,5-6,8H2,1-2H3/t12-,15-;/m0./s1.
What are the key properties of 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 504.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 161352687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).