[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone

C21H19N5O4 — CID 22048306

IUPAC[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)c2ncc(-c3nn[nH]n3)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C21H19N5O4/c1-4-30-13-7-5-6-12(8-13)20(27)19-15-10-18(29-3)17(28-2)9-14(15)16(11-22-19)21-23-25-26-24-21/h5-11H,4H2,1-3H3,(H,23,24,25,26)
InChIKeyMGPNYSDYCUAFNW-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.06
Rot. Bonds7

About [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone

[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone (PubChem CID 22048306) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone
PubChem CID22048306
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)c2ncc(-c3nn[nH]n3)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C21H19N5O4/c1-4-30-13-7-5-6-12(8-13)20(27)19-15-10-18(29-3)17(28-2)9-14(15)16(11-22-19)21-23-25-26-24-21/h5-11H,4H2,1-3H3,(H,23,24,25,26)
InChIKeyMGPNYSDYCUAFNW-UHFFFAOYSA-N
XLogP3.06
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone?
The IUPAC name of [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone (CID 22048306) is [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone.
What is the SMILES notation for [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone?
The canonical SMILES for [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone is CCOc1cccc(C(=O)c2ncc(-c3nn[nH]n3)c3cc(OC)c(OC)cc23)c1.
What is the InChIKey of [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone?
The InChIKey is MGPNYSDYCUAFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-4-30-13-7-5-6-12(8-13)20(27)19-15-10-18(29-3)17(28-2)9-14(15)16(11-22-19)21-23-25-26-24-21/h5-11H,4H2,1-3H3,(H,23,24,25,26).
What are the key properties of [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone?
[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone has a molecular weight of 405.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone is sourced from PubChem (CID 22048306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).