6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline

C41H45ClN4O — CID 160878733

IUPAC6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline
SMILESCOCc1cn2c(C)c(C)nc2c2c1CCC(c1ccccc1)C2.Cc1nc2c3c(c(CCl)cn2c1C)CCC(c1ccccc1)C3
InChIInChI=1S/C21H24N2O.C20H21ClN2/c1-14-15(2)23-12-18(13-24-3)19-10-9-17(11-20(19)21(23)22-14)16-7-5-4-6-8-16;1-13-14(2)23-12-17(11-21)18-9-8-16(10-19(18)20(23)22-13)15-6-4-3-5-7-15/h4-8,12,17H,9-11,13H2,1-3H3;3-7,12,16H,8-11H2,1-2H3
InChIKeySMTDNABFJOFXPJ-UHFFFAOYSA-N
MW645.29 g/mol
LogP9.33
Rot. Bonds5

About 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline

6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline (PubChem CID 160878733) has the molecular formula C41H45ClN4O and a molecular weight of 645.29 g/mol. Its IUPAC name is 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline.

Molecular Properties

Compound Name6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline
PubChem CID160878733
Molecular FormulaC41H45ClN4O
Molecular Weight645.29 g/mol
Exact Mass644.33
IUPAC Name6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline
SMILESCOCc1cn2c(C)c(C)nc2c2c1CCC(c1ccccc1)C2.Cc1nc2c3c(c(CCl)cn2c1C)CCC(c1ccccc1)C3
InChIInChI=1S/C21H24N2O.C20H21ClN2/c1-14-15(2)23-12-18(13-24-3)19-10-9-17(11-20(19)21(23)22-14)16-7-5-4-6-8-16;1-13-14(2)23-12-17(11-21)18-9-8-16(10-19(18)20(23)22-13)15-6-4-3-5-7-15/h4-8,12,17H,9-11,13H2,1-3H3;3-7,12,16H,8-11H2,1-2H3
InChIKeySMTDNABFJOFXPJ-UHFFFAOYSA-N
XLogP9.33
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.29
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline with MolForge

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Related Compounds

[(9R)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinolin-6-yl]methanol
CID 129382643
[(9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinolin-6-yl]methanol
CID 129382644
N,2,3-trimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-6-carboxamide
CID 11359568
N,N,2,3-tetramethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-6-carboxamide
CID 11484848
(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide
CID 87834010
(9S)-N-(2-hydroxyethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-6-carboxamide
CID 11233848
5-(methoxymethyl)-2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole
CID 69135066
1-(2-chloroethyl)-4-phenylpiperidine
CID 13195407
4-chloro-7-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole
CID 103095140
2-methyl-8-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole
CID 115403771
5-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalene
CID 59215088
8-chloro-3-(ethoxymethyl)-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459491

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline?
The IUPAC name of 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline (CID 160878733) is 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline.
What is the SMILES notation for 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline?
The canonical SMILES for 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline is COCc1cn2c(C)c(C)nc2c2c1CCC(c1ccccc1)C2.Cc1nc2c3c(c(CCl)cn2c1C)CCC(c1ccccc1)C3.
What is the InChIKey of 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline?
The InChIKey is SMTDNABFJOFXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O.C20H21ClN2/c1-14-15(2)23-12-18(13-24-3)19-10-9-17(11-20(19)21(23)22-14)16-7-5-4-6-8-16;1-13-14(2)23-12-17(11-21)18-9-8-16(10-19(18)20(23)22-13)15-6-4-3-5-7-15/h4-8,12,17H,9-11,13H2,1-3H3;3-7,12,16H,8-11H2,1-2H3.
What are the key properties of 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline?
6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline has a molecular weight of 645.29 g/mol, XLogP of 9.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline;6-(methoxymethyl)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinoline is sourced from PubChem (CID 160878733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).