1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide

C15H19N3O2S — CID 106772864

IUPAC1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide
SMILESCNc1ncc(C(=O)NC(C)CS(C)=O)c2ccccc12
InChIInChI=1S/C15H19N3O2S/c1-10(9-21(3)20)18-15(19)13-8-17-14(16-2)12-7-5-4-6-11(12)13/h4-8,10H,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYDZUKWXGZBTZPB-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.77
Rot. Bonds5

About 1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide

1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide (PubChem CID 106772864) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide
PubChem CID106772864
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide
SMILESCNc1ncc(C(=O)NC(C)CS(C)=O)c2ccccc12
InChIInChI=1S/C15H19N3O2S/c1-10(9-21(3)20)18-15(19)13-8-17-14(16-2)12-7-5-4-6-11(12)13/h4-8,10H,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYDZUKWXGZBTZPB-UHFFFAOYSA-N
XLogP1.77
TPSA71.09 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 ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide
CID 106772837
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide
CID 106772538
1-(ethylamino)-N-propan-2-ylisoquinoline-4-carboxamide
CID 106770073
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
CID 106769970
N-ethyl-1-(methylamino)-N-propan-2-ylisoquinoline-4-carboxamide
CID 106770477
2,5-dichloro-N-(1-methylsulfinylpropan-2-yl)pyridine-4-carboxamide
CID 114918896
3-hydroxy-N-(1-methylsulfinylpropan-2-yl)pyridine-2-carboxamide
CID 104508689
1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide
CID 106766226
1-(methylamino)-N,N-dipropylisoquinoline-4-carboxamide
CID 106770174
5-amino-2-chloro-N-(1-methylsulfinylpropan-2-yl)pyridine-4-carboxamide
CID 114089576
N-(1-cyclopropylethyl)-1-hydrazinylisoquinoline-4-carboxamide
CID 106773929

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide?
The IUPAC name of 1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide (CID 106772864) is 1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide is CNc1ncc(C(=O)NC(C)CS(C)=O)c2ccccc12.
What is the InChIKey of 1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide?
The InChIKey is YDZUKWXGZBTZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10(9-21(3)20)18-15(19)13-8-17-14(16-2)12-7-5-4-6-11(12)13/h4-8,10H,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide?
1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide has a molecular weight of 305.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-N-(1-methylsulfinylpropan-2-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106772864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).