1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide

C16H17ClN2O2 — CID 106766441

IUPAC1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
SMILESC=C(C)COCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H17ClN2O2/c1-11(2)10-21-8-7-18-16(20)14-9-19-15(17)13-6-4-3-5-12(13)14/h3-6,9H,1,7-8,10H2,2H3,(H,18,20)
InChIKeyDTALBXCYTFGSBX-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.21
Rot. Bonds6

About 1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide

1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide (PubChem CID 106766441) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
PubChem CID106766441
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
SMILESC=C(C)COCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H17ClN2O2/c1-11(2)10-21-8-7-18-16(20)14-9-19-15(17)13-6-4-3-5-12(13)14/h3-6,9H,1,7-8,10H2,2H3,(H,18,20)
InChIKeyDTALBXCYTFGSBX-UHFFFAOYSA-N
XLogP3.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide
CID 106832077
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
CID 106766075
ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130
1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106766195
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106766302
1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
CID 106769712
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
CID 115700391
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 114469848
2-chloro-5-hydroxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 106502213

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide (CID 106766441) is 1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide is C=C(C)COCCNC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide?
The InChIKey is DTALBXCYTFGSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-11(2)10-21-8-7-18-16(20)14-9-19-15(17)13-6-4-3-5-12(13)14/h3-6,9H,1,7-8,10H2,2H3,(H,18,20).
What are the key properties of 1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide?
1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 106766441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).