N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide

C25H29N3O3 — CID 176957425

IUPACN-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide
SMILESCCOc1ccc(C2COCCN2CCCNC(=O)c2cccc3ccncc23)cc1
InChIInChI=1S/C25H29N3O3/c1-2-31-21-9-7-20(8-10-21)24-18-30-16-15-28(24)14-4-12-27-25(29)22-6-3-5-19-11-13-26-17-23(19)22/h3,5-11,13,17,24H,2,4,12,14-16,18H2,1H3,(H,27,29)
InChIKeyVQYLAAQBCXLIEM-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.83
Rot. Bonds8

About N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide

N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide (PubChem CID 176957425) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide
PubChem CID176957425
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide
SMILESCCOc1ccc(C2COCCN2CCCNC(=O)c2cccc3ccncc23)cc1
InChIInChI=1S/C25H29N3O3/c1-2-31-21-9-7-20(8-10-21)24-18-30-16-15-28(24)14-4-12-27-25(29)22-6-3-5-19-11-13-26-17-23(19)22/h3,5-11,13,17,24H,2,4,12,14-16,18H2,1H3,(H,27,29)
InChIKeyVQYLAAQBCXLIEM-UHFFFAOYSA-N
XLogP3.83
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.83
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-(3-methylmorpholin-4-yl)propyl]isoquinoline-1-carboxamide
CID 176957426
2-ethoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 55620653
2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 4069976
(2S)-2-(4-ethoxyphenyl)-N-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboxamide
CID 94030721
2-(4-ethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1,7-naphthyridine-4-carboxamide
CID 176957357
2-(4-ethoxyphenyl)-N-[3-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]propyl]quinazoline-4-carboxamide
CID 176957359
2-(4-ethoxyphenyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxamide
CID 86914008
N'-[(4-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 125145042
N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]naphthalene-1-carboxamide
CID 108573152
N-(3-morpholin-4-ylpropyl)-1,6-naphthyridine-8-carboxamide
CID 91949073
3-amino-N-(3-morpholin-4-ylpropyl)pyridine-4-carboxamide
CID 105068500
(2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 94058325

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide?
The IUPAC name of N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide (CID 176957425) is N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide.
What is the SMILES notation for N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide?
The canonical SMILES for N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide is CCOc1ccc(C2COCCN2CCCNC(=O)c2cccc3ccncc23)cc1.
What is the InChIKey of N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide?
The InChIKey is VQYLAAQBCXLIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-31-21-9-7-20(8-10-21)24-18-30-16-15-28(24)14-4-12-27-25(29)22-6-3-5-19-11-13-26-17-23(19)22/h3,5-11,13,17,24H,2,4,12,14-16,18H2,1H3,(H,27,29).
What are the key properties of N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide?
N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-ethoxyphenyl)morpholin-4-yl]propyl]isoquinoline-8-carboxamide is sourced from PubChem (CID 176957425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).