N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide

C19H24N2O2 — CID 174380611

IUPACN-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide
SMILESCC/C=C(\CC)CCN(OC)C(=O)c1cccc2cnccc12
InChIInChI=1S/C19H24N2O2/c1-4-7-15(5-2)11-13-21(23-3)19(22)18-9-6-8-16-14-20-12-10-17(16)18/h6-10,12,14H,4-5,11,13H2,1-3H3/b15-7+
InChIKeyXVEQLQCQLSBXII-VIZOYTHASA-N
MW312.41 g/mol
LogP4.37
Rot. Bonds7

About N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide

N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide (PubChem CID 174380611) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide
PubChem CID174380611
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC NameN-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide
SMILESCC/C=C(\CC)CCN(OC)C(=O)c1cccc2cnccc12
InChIInChI=1S/C19H24N2O2/c1-4-7-15(5-2)11-13-21(23-3)19(22)18-9-6-8-16-14-20-12-10-17(16)18/h6-10,12,14H,4-5,11,13H2,1-3H3/b15-7+
InChIKeyXVEQLQCQLSBXII-VIZOYTHASA-N
XLogP4.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethylisoquinoline-5-carboxamide
CID 86202974
1-isoquinolin-5-yl-2-methoxybutan-1-one
CID 116707361
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylisoquinoline-5-carboxamide
CID 56861286
3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one
CID 103458880
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
(1-ethoxycyclohexyl)-isoquinolin-5-ylmethanone
CID 116748456
3-(ethylamino)-1-isoquinolin-5-ylbutan-1-one
CID 116566876
4-chloro-1-isoquinolin-5-ylbutan-1-one
CID 66047534
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
CID 23436756

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide?
The IUPAC name of N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide (CID 174380611) is N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide.
What is the SMILES notation for N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide?
The canonical SMILES for N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide is CC/C=C(\CC)CCN(OC)C(=O)c1cccc2cnccc12.
What is the InChIKey of N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide?
The InChIKey is XVEQLQCQLSBXII-VIZOYTHASA-N. The full InChI is InChI=1S/C19H24N2O2/c1-4-7-15(5-2)11-13-21(23-3)19(22)18-9-6-8-16-14-20-12-10-17(16)18/h6-10,12,14H,4-5,11,13H2,1-3H3/b15-7+.
What are the key properties of N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide?
N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide has a molecular weight of 312.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-ethylhex-3-enyl]-N-methoxyisoquinoline-5-carboxamide is sourced from PubChem (CID 174380611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).