4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

C16H21N3O2S — CID 166746140

IUPAC4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILESCc1cnc(S(=O)(=O)N2CCCNC[C@@H]2C)c2ccccc12
InChIInChI=1S/C16H21N3O2S/c1-12-10-18-16(15-7-4-3-6-14(12)15)22(20,21)19-9-5-8-17-11-13(19)2/h3-4,6-7,10,13,17H,5,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyMPOIEQUFXIRYHW-ZDUSSCGKSA-N
MW319.43 g/mol
LogP1.92
Rot. Bonds2

About 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline (PubChem CID 166746140) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline.

Molecular Properties

Compound Name4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
PubChem CID166746140
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILESCc1cnc(S(=O)(=O)N2CCCNC[C@@H]2C)c2ccccc12
InChIInChI=1S/C16H21N3O2S/c1-12-10-18-16(15-7-4-3-6-14(12)15)22(20,21)19-9-5-8-17-11-13(19)2/h3-4,6-7,10,13,17H,5,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyMPOIEQUFXIRYHW-ZDUSSCGKSA-N
XLogP1.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The IUPAC name of 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline (CID 166746140) is 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline.
What is the SMILES notation for 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The canonical SMILES for 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline is Cc1cnc(S(=O)(=O)N2CCCNC[C@@H]2C)c2ccccc12.
What is the InChIKey of 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The InChIKey is MPOIEQUFXIRYHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-10-18-16(15-7-4-3-6-14(12)15)22(20,21)19-9-5-8-17-11-13(19)2/h3-4,6-7,10,13,17H,5,8-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline has a molecular weight of 319.43 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline is sourced from PubChem (CID 166746140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).