methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate

C17H21N3O4S — CID 120715107

IUPACmethyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate
SMILESCNC1CCCN(S(=O)(=O)c2cccc3c(C(=O)OC)nccc23)C1
InChIInChI=1S/C17H21N3O4S/c1-18-12-5-4-10-20(11-12)25(22,23)15-7-3-6-14-13(15)8-9-19-16(14)17(21)24-2/h3,6-9,12,18H,4-5,10-11H2,1-2H3
InChIKeyOWARRPODUANVOQ-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.39
Rot. Bonds4

About methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate

methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate (PubChem CID 120715107) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate
PubChem CID120715107
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Namemethyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate
SMILESCNC1CCCN(S(=O)(=O)c2cccc3c(C(=O)OC)nccc23)C1
InChIInChI=1S/C17H21N3O4S/c1-18-12-5-4-10-20(11-12)25(22,23)15-7-3-6-14-13(15)8-9-19-16(14)17(21)24-2/h3,6-9,12,18H,4-5,10-11H2,1-2H3
InChIKeyOWARRPODUANVOQ-UHFFFAOYSA-N
XLogP1.39
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methoxycarbonylisoquinolin-5-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068558
N-methyl-1-naphthalen-1-ylsulfonylpiperidin-3-amine;hydrochloride
CID 120714484
methyl 5-fluorosulfonylisoquinoline-1-carboxylate
CID 154832167
1-(4-chloronaphthalen-1-yl)sulfonyl-N-methylpiperidin-3-amine
CID 120715283
methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120714588
7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072440
1-(1-chloroisoquinolin-5-yl)sulfonyl-N-methylpiperidin-4-amine
CID 14326774
methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120715034
methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120715277
(3R)-N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 124627734
N-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)propanamide
CID 71974641
1-[4-(2,2-difluoroethoxy)naphthalen-1-yl]sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714610

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate?
The IUPAC name of methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate (CID 120715107) is methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate?
The canonical SMILES for methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate is CNC1CCCN(S(=O)(=O)c2cccc3c(C(=O)OC)nccc23)C1.
What is the InChIKey of methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate?
The InChIKey is OWARRPODUANVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-18-12-5-4-10-20(11-12)25(22,23)15-7-3-6-14-13(15)8-9-19-16(14)17(21)24-2/h3,6-9,12,18H,4-5,10-11H2,1-2H3.
What are the key properties of methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate?
methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate is sourced from PubChem (CID 120715107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).