4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride

C16H23Cl2N3S — CID 171354386

IUPAC4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride
SMILESCc1cncc2cccc(SN3CCCNC[C@H]3C)c12.Cl.Cl
InChIInChI=1S/C16H21N3S.2ClH/c1-12-9-18-11-14-5-3-6-15(16(12)14)20-19-8-4-7-17-10-13(19)2;;/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyIDFDEUWCTAMRCT-FFXKMJQXSA-N
MW360.35 g/mol
LogP4.08
Rot. Bonds2

About 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride

4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride (PubChem CID 171354386) has the molecular formula C16H23Cl2N3S and a molecular weight of 360.35 g/mol. Its IUPAC name is 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride.

Molecular Properties

Compound Name4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride
PubChem CID171354386
Molecular FormulaC16H23Cl2N3S
Molecular Weight360.35 g/mol
Exact Mass359.10
IUPAC Name4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride
SMILESCc1cncc2cccc(SN3CCCNC[C@H]3C)c12.Cl.Cl
InChIInChI=1S/C16H21N3S.2ClH/c1-12-9-18-11-14-5-3-6-15(16(12)14)20-19-8-4-7-17-10-13(19)2;;/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyIDFDEUWCTAMRCT-FFXKMJQXSA-N
XLogP4.08
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride?
The IUPAC name of 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride (CID 171354386) is 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride.
What is the SMILES notation for 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride?
The canonical SMILES for 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride is Cc1cncc2cccc(SN3CCCNC[C@H]3C)c12.Cl.Cl.
What is the InChIKey of 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride?
The InChIKey is IDFDEUWCTAMRCT-FFXKMJQXSA-N. The full InChI is InChI=1S/C16H21N3S.2ClH/c1-12-9-18-11-14-5-3-6-15(16(12)14)20-19-8-4-7-17-10-13(19)2;;/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride?
4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride has a molecular weight of 360.35 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline;dihydrochloride is sourced from PubChem (CID 171354386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).