N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline

C18H27N3O2S — CID 159404328

IUPACN-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline
SMILESCNC.Cc1nccc2c(S(=O)(=O)N3CCCCC3C)cccc12
InChIInChI=1S/C16H20N2O2S.C2H7N/c1-12-6-3-4-11-18(12)21(19,20)16-8-5-7-14-13(2)17-10-9-15(14)16;1-3-2/h5,7-10,12H,3-4,6,11H2,1-2H3;3H,1-2H3
InChIKeyLNTGYQAVUVOHOV-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.94
Rot. Bonds2

About N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline

N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline (PubChem CID 159404328) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline.

Molecular Properties

Compound NameN-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline
PubChem CID159404328
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline
SMILESCNC.Cc1nccc2c(S(=O)(=O)N3CCCCC3C)cccc12
InChIInChI=1S/C16H20N2O2S.C2H7N/c1-12-6-3-4-11-18(12)21(19,20)16-8-5-7-14-13(2)17-10-9-15(14)16;1-3-2/h5,7-10,12H,3-4,6,11H2,1-2H3;3H,1-2H3
InChIKeyLNTGYQAVUVOHOV-UHFFFAOYSA-N
XLogP2.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline?
The IUPAC name of N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline (CID 159404328) is N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline.
What is the SMILES notation for N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline?
The canonical SMILES for N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline is CNC.Cc1nccc2c(S(=O)(=O)N3CCCCC3C)cccc12.
What is the InChIKey of N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline?
The InChIKey is LNTGYQAVUVOHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S.C2H7N/c1-12-6-3-4-11-18(12)21(19,20)16-8-5-7-14-13(2)17-10-9-15(14)16;1-3-2/h5,7-10,12H,3-4,6,11H2,1-2H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline?
N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline has a molecular weight of 349.50 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline is sourced from PubChem (CID 159404328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).