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

C22H21N5O4 — CID 22048233

IUPAC[6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)c2ncc(-c3nnnn3C)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C22H21N5O4/c1-5-31-14-8-6-7-13(9-14)21(28)20-16-11-19(30-4)18(29-3)10-15(16)17(12-23-20)22-24-25-26-27(22)2/h6-12H,5H2,1-4H3
InChIKeyDLZXKAMVNNTNSY-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.07
Rot. Bonds7

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

[6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone (PubChem CID 22048233) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is [6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone
PubChem CID22048233
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name[6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone
SMILESCCOc1cccc(C(=O)c2ncc(-c3nnnn3C)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C22H21N5O4/c1-5-31-14-8-6-7-13(9-14)21(28)20-16-11-19(30-4)18(29-3)10-15(16)17(12-23-20)22-24-25-26-27(22)2/h6-12H,5H2,1-4H3
InChIKeyDLZXKAMVNNTNSY-UHFFFAOYSA-N
XLogP3.07
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
CID 131725821
1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
CID 21034858
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
CID 142966475
6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane
CID 159787544
(3-cycloheptyloxyphenyl)-[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]methanone
CID 11260016
1-[3-(2-hydroxyethoxy)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11326961
6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde
CID 21034888
1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 22048418
(4-methoxy-1-methylpyrazol-5-yl)-(3-propoxyphenyl)methanone
CID 115809753
[6,7-dimethoxy-4-(2H-tetrazol-5-yl)isoquinolin-1-yl]-(7-methylnaphthalen-1-yl)methanone
CID 23568879
(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate
CID 87888941
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide
CID 11329502

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone?
The IUPAC name of [6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone (CID 22048233) is [6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone.
What is the SMILES notation for [6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone?
The canonical SMILES for [6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone is CCOc1cccc(C(=O)c2ncc(-c3nnnn3C)c3cc(OC)c(OC)cc23)c1.
What is the InChIKey of [6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone?
The InChIKey is DLZXKAMVNNTNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-5-31-14-8-6-7-13(9-14)21(28)20-16-11-19(30-4)18(29-3)10-15(16)17(12-23-20)22-24-25-26-27(22)2/h6-12H,5H2,1-4H3.
What are the key properties of [6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone?
[6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone has a molecular weight of 419.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone is sourced from PubChem (CID 22048233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).