1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide

C15H19N3O2S — CID 106772878

IUPAC1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
SMILESCC(CCNC(=O)c1cnc(N)c2ccccc12)S(C)=O
InChIInChI=1S/C15H19N3O2S/c1-10(21(2)20)7-8-17-15(19)13-9-18-14(16)12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyXEEXGMVNBDGQMJ-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.70
Rot. Bonds5

About 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide

1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide (PubChem CID 106772878) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
PubChem CID106772878
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
SMILESCC(CCNC(=O)c1cnc(N)c2ccccc12)S(C)=O
InChIInChI=1S/C15H19N3O2S/c1-10(21(2)20)7-8-17-15(19)13-9-18-14(16)12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyXEEXGMVNBDGQMJ-UHFFFAOYSA-N
XLogP1.70
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770080
1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide
CID 106773007
3-amino-N-(3-methylsulfinylbutyl)naphthalene-2-carboxamide
CID 115734819
1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106772784
1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
CID 106769712
2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
CID 106772640
N-(3-methylsulfinylbutyl)-1H-indole-3-carboxamide
CID 115729499
1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106772541
1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
CID 106771455
2,3-difluoro-N-(3-methylsulfinylbutyl)benzamide
CID 113262853
1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide
CID 106771061
4-chloro-N-(3-methylsulfinylbutyl)pyridine-3-carboxamide
CID 115869248

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide (CID 106772878) is 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide is CC(CCNC(=O)c1cnc(N)c2ccccc12)S(C)=O.
What is the InChIKey of 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide?
The InChIKey is XEEXGMVNBDGQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10(21(2)20)7-8-17-15(19)13-9-18-14(16)12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide?
1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide has a molecular weight of 305.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106772878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).