6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde

C25H26N2O5 — CID 21034888

IUPAC6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde
SMILESCOc1cccc(C(=O)c2ncc(C=O)c3cc(OC)c(OCCN4CCCC4)cc23)c1
InChIInChI=1S/C25H26N2O5/c1-30-19-7-5-6-17(12-19)25(29)24-21-14-23(32-11-10-27-8-3-4-9-27)22(31-2)13-20(21)18(16-28)15-26-24/h5-7,12-16H,3-4,8-11H2,1-2H3
InChIKeyCULCLJRJOZFNLM-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.77
Rot. Bonds9

About 6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde

6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde (PubChem CID 21034888) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde
PubChem CID21034888
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde
SMILESCOc1cccc(C(=O)c2ncc(C=O)c3cc(OC)c(OCCN4CCCC4)cc23)c1
InChIInChI=1S/C25H26N2O5/c1-30-19-7-5-6-17(12-19)25(29)24-21-14-23(32-11-10-27-8-3-4-9-27)22(31-2)13-20(21)18(16-28)15-26-24/h5-7,12-16H,3-4,8-11H2,1-2H3
InChIKeyCULCLJRJOZFNLM-UHFFFAOYSA-N
XLogP3.77
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685969
1-[3-(2-hydroxyethoxy)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11326961
6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
CID 11166544
1-(3-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 46743519
6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane
CID 159787544
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone
CID 10255353
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 33323201
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
CID 131725821
(Z)-3-[4-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 20993089
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 139774917
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde?
The IUPAC name of 6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde (CID 21034888) is 6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde.
What is the SMILES notation for 6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde?
The canonical SMILES for 6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde is COc1cccc(C(=O)c2ncc(C=O)c3cc(OC)c(OCCN4CCCC4)cc23)c1.
What is the InChIKey of 6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde?
The InChIKey is CULCLJRJOZFNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-30-19-7-5-6-17(12-19)25(29)24-21-14-23(32-11-10-27-8-3-4-9-27)22(31-2)13-20(21)18(16-28)15-26-24/h5-7,12-16H,3-4,8-11H2,1-2H3.
What are the key properties of 6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde?
6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde has a molecular weight of 434.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde is sourced from PubChem (CID 21034888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).