3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide

C26H31N3O3 — CID 176957426

IUPAC3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide
SMILESCCOc1ccc(-c2cc3ccccc3c(C(=O)NCCCN3CCOCC3C)n2)cc1
InChIInChI=1S/C26H31N3O3/c1-3-32-22-11-9-20(10-12-22)24-17-21-7-4-5-8-23(21)25(28-24)26(30)27-13-6-14-29-15-16-31-18-19(29)2/h4-5,7-12,17,19H,3,6,13-16,18H2,1-2H3,(H,27,30)
InChIKeyQSGFYNYWABQXQX-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.14
Rot. Bonds8

About 3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide

3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide (PubChem CID 176957426) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide
PubChem CID176957426
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide
SMILESCCOc1ccc(-c2cc3ccccc3c(C(=O)NCCCN3CCOCC3C)n2)cc1
InChIInChI=1S/C26H31N3O3/c1-3-32-22-11-9-20(10-12-22)24-17-21-7-4-5-8-23(21)25(28-24)26(30)27-13-6-14-29-15-16-31-18-19(29)2/h4-5,7-12,17,19H,3,6,13-16,18H2,1-2H3,(H,27,30)
InChIKeyQSGFYNYWABQXQX-UHFFFAOYSA-N
XLogP4.14
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide
CID 176957327
3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide
CID 176957455
N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide
CID 176957425
2-(4-ethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinoline-4-carboxamide
CID 5095371
2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 4069976
2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide
CID 176957359
2-(4-ethoxyphenyl)-N-[2-(4-methoxyphenoxy)ethyl]quinoline-4-carboxamide
CID 46098671
ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate
CID 138972364
2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 29044246
[4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone
CID 3504538
3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 20970826
N-[3-[butyl(methyl)amino]propyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 4292431

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide (CID 176957426) is 3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide is CCOc1ccc(-c2cc3ccccc3c(C(=O)NCCCN3CCOCC3C)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide?
The InChIKey is QSGFYNYWABQXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-3-32-22-11-9-20(10-12-22)24-17-21-7-4-5-8-23(21)25(28-24)26(30)27-13-6-14-29-15-16-31-18-19(29)2/h4-5,7-12,17,19H,3,6,13-16,18H2,1-2H3,(H,27,30).
What are the key properties of 3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide?
3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[3-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 176957426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).