1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide

C16H21N3OS — CID 63964008

IUPAC1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide
SMILESCCNc1nc(C(=O)NCCCSC)cc2ccccc12
InChIInChI=1S/C16H21N3OS/c1-3-17-15-13-8-5-4-7-12(13)11-14(19-15)16(20)18-9-6-10-21-2/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyLIVFMOPPCYIZRL-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.15
Rot. Bonds7

About 1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide

1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide (PubChem CID 63964008) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide
PubChem CID63964008
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide
SMILESCCNc1nc(C(=O)NCCCSC)cc2ccccc12
InChIInChI=1S/C16H21N3OS/c1-3-17-15-13-8-5-4-7-12(13)11-14(19-15)16(20)18-9-6-10-21-2/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyLIVFMOPPCYIZRL-UHFFFAOYSA-N
XLogP3.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(propylamino)isoquinoline-3-carboxamide
CID 55042554
N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide
CID 115408648
N-(cyclopropylmethyl)-1-(ethylamino)isoquinoline-3-carboxamide
CID 62173096
4-(ethylamino)-N-(2-methylsulfanylethyl)quinoline-2-carboxamide
CID 63963158
1-(methylamino)-N-propylisoquinoline-3-carboxamide
CID 62171984
N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide
CID 62172724
1-(ethylamino)-N-(2-hydroxypropyl)-N-methylisoquinoline-3-carboxamide
CID 62337215
N,N-dimethyl-1-(propylamino)isoquinoline-3-carboxamide
CID 62171251
N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide
CID 103464570
1-(propylamino)isoquinoline-3-carboxamide
CID 62167037
[1-(ethylamino)isoquinolin-3-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 62180973
3-amino-N-(3-methylsulfanylpropyl)naphthalene-2-carboxamide
CID 63957570

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide (CID 63964008) is 1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide is CCNc1nc(C(=O)NCCCSC)cc2ccccc12.
What is the InChIKey of 1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide?
The InChIKey is LIVFMOPPCYIZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-17-15-13-8-5-4-7-12(13)11-14(19-15)16(20)18-9-6-10-21-2/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of 1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide?
1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 63964008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).