1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline

C19H17Cl2N5O2 — CID 11373449

IUPAC1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc(Cl)c(Cl)c1)N(c1nn[nH]n1)C(C)=C2
InChIInChI=1S/C19H17Cl2N5O2/c1-10-6-12-8-16(27-2)17(28-3)9-13(12)18(26(10)19-22-24-25-23-19)11-4-5-14(20)15(21)7-11/h4-9,18H,1-3H3,(H,22,23,24,25)
InChIKeyQAJAQFRONIUAIW-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.49
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline

1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline (PubChem CID 11373449) has the molecular formula C19H17Cl2N5O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline
PubChem CID11373449
Molecular FormulaC19H17Cl2N5O2
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Name1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc(Cl)c(Cl)c1)N(c1nn[nH]n1)C(C)=C2
InChIInChI=1S/C19H17Cl2N5O2/c1-10-6-12-8-16(27-2)17(28-3)9-13(12)18(26(10)19-22-24-25-23-19)11-4-5-14(20)15(21)7-11/h4-9,18H,1-3H3,(H,22,23,24,25)
InChIKeyQAJAQFRONIUAIW-UHFFFAOYSA-N
XLogP4.49
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline?
The IUPAC name of 1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline (CID 11373449) is 1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline?
The canonical SMILES for 1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline is COc1cc2c(cc1OC)C(c1ccc(Cl)c(Cl)c1)N(c1nn[nH]n1)C(C)=C2.
What is the InChIKey of 1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline?
The InChIKey is QAJAQFRONIUAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2/c1-10-6-12-8-16(27-2)17(28-3)9-13(12)18(26(10)19-22-24-25-23-19)11-4-5-14(20)15(21)7-11/h4-9,18H,1-3H3,(H,22,23,24,25).
What are the key properties of 1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline?
1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline has a molecular weight of 418.28 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-6,7-dimethoxy-3-methyl-2-(2H-tetrazol-5-yl)-1H-isoquinoline is sourced from PubChem (CID 11373449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).