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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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).