(8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone

C22H24N2O5 — CID 54760524

IUPAC(8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone
SMILESCCOc1ccc2c(C(=O)c3cc(OC)c(OCC)c(OC)c3)cncc2c1N
InChIInChI=1S/C22H24N2O5/c1-5-28-17-8-7-14-15(20(17)23)11-24-12-16(14)21(25)13-9-18(26-3)22(29-6-2)19(10-13)27-4/h7-12H,5-6,23H2,1-4H3
InChIKeyVURNWSCMLQVQMA-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.86
Rot. Bonds8

About (8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone

(8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone (PubChem CID 54760524) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone
PubChem CID54760524
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone
SMILESCCOc1ccc2c(C(=O)c3cc(OC)c(OCC)c(OC)c3)cncc2c1N
InChIInChI=1S/C22H24N2O5/c1-5-28-17-8-7-14-15(20(17)23)11-24-12-16(14)21(25)13-9-18(26-3)22(29-6-2)19(10-13)27-4/h7-12H,5-6,23H2,1-4H3
InChIKeyVURNWSCMLQVQMA-UHFFFAOYSA-N
XLogP3.86
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethoxy-4-propoxyphenyl)-(7-ethoxy-8-phenylmethoxyisoquinolin-4-yl)methanone
CID 86685214
4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane
CID 161062966
N-(5-amino-2-methoxyphenyl)-3,4,5-triethoxybenzamide
CID 16774665
(2-amino-5-pyrimidin-5-ylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 25064338
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
propan-2-yl 2-amino-3-ethoxy-6-methoxybenzoate
CID 63327436
7-ethoxy-3-[(3,4,5-trimethoxyphenyl)methyl]quinolin-8-amine
CID 71533224
(5-amino-1H-pyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 14674009
3,4,5-triethoxy-N'-(3-ethoxy-4-methoxybenzoyl)benzohydrazide
CID 24537475
(4-aminophenyl)-(2,5-diethoxyphenyl)methanone
CID 82267801
(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
CID 54760906
4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol
CID 137161499

Frequently Asked Questions

What is the IUPAC name of (8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone?
The IUPAC name of (8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone (CID 54760524) is (8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for (8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone?
The canonical SMILES for (8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone is CCOc1ccc2c(C(=O)c3cc(OC)c(OCC)c(OC)c3)cncc2c1N.
What is the InChIKey of (8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone?
The InChIKey is VURNWSCMLQVQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-5-28-17-8-7-14-15(20(17)23)11-24-12-16(14)21(25)13-9-18(26-3)22(29-6-2)19(10-13)27-4/h7-12H,5-6,23H2,1-4H3.
What are the key properties of (8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone?
(8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone has a molecular weight of 396.44 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-7-ethoxyisoquinolin-4-yl)-(4-ethoxy-3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 54760524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).