2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride

C18H19ClN2O2 — CID 10471864

IUPAC2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride
SMILESCOc1cc2c(cc1OC)C1Nc3ccccc3C=[N+]1CC2.[Cl-]
InChIInChI=1S/C18H18N2O2.ClH/c1-21-16-9-12-7-8-20-11-13-5-3-4-6-15(13)19-18(20)14(12)10-17(16)22-2;/h3-6,9-11,18H,7-8H2,1-2H3;1H
InChIKeyWJHFDEXUSSDHHM-UHFFFAOYSA-N
MW330.82 g/mol
LogP-0.18
Rot. Bonds2

About 2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride

2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride (PubChem CID 10471864) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride.

Molecular Properties

Compound Name2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride
PubChem CID10471864
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Name2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride
SMILESCOc1cc2c(cc1OC)C1Nc3ccccc3C=[N+]1CC2.[Cl-]
InChIInChI=1S/C18H18N2O2.ClH/c1-21-16-9-12-7-8-20-11-13-5-3-4-6-15(13)19-18(20)14(12)10-17(16)22-2;/h3-6,9-11,18H,7-8H2,1-2H3;1H
InChIKeyWJHFDEXUSSDHHM-UHFFFAOYSA-N
XLogP-0.18
TPSA33.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium
CID 10069007
2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione
CID 101499245
11,12-dimethoxy-6-pyridin-2-yl-6,8,9,13b-tetrahydro-5H-isoquinolino[2,1-c]quinazoline
CID 110223009
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
6-(2-fluorophenyl)-11,12-dimethoxy-6,8,9,13b-tetrahydro-5H-isoquinolino[2,1-c]quinazoline
CID 46960151
6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid
CID 69307329
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 10501380
(1R)-6,7-dimethoxy-2-[(2R)-2-methylpyrrolidin-1-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 134925157
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
(1R)-6,7-dimethoxy-1-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 745498

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride?
The IUPAC name of 2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride (CID 10471864) is 2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride.
What is the SMILES notation for 2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride?
The canonical SMILES for 2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride is COc1cc2c(cc1OC)C1Nc3ccccc3C=[N+]1CC2.[Cl-].
What is the InChIKey of 2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride?
The InChIKey is WJHFDEXUSSDHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.ClH/c1-21-16-9-12-7-8-20-11-13-5-3-4-6-15(13)19-18(20)14(12)10-17(16)22-2;/h3-6,9-11,18H,7-8H2,1-2H3;1H.
What are the key properties of 2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride?
2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride has a molecular weight of 330.82 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride is sourced from PubChem (CID 10471864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).