12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride

C15H18Cl2N4OS — CID 146624358

IUPAC12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
SMILESCOCCCNc1nncc2c1sc1nc(C)c(Cl)c(C)c12.Cl
InChIInChI=1S/C15H17ClN4OS.ClH/c1-8-11-10-7-18-20-14(17-5-4-6-21-3)13(10)22-15(11)19-9(2)12(8)16;/h7H,4-6H2,1-3H3,(H,17,20);1H
InChIKeyXPMBAHMYJGOLRH-UHFFFAOYSA-N
MW373.31 g/mol
LogP4.38
Rot. Bonds5

About 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride

12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride (PubChem CID 146624358) has the molecular formula C15H18Cl2N4OS and a molecular weight of 373.31 g/mol. Its IUPAC name is 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride.

Molecular Properties

Compound Name12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
PubChem CID146624358
Molecular FormulaC15H18Cl2N4OS
Molecular Weight373.31 g/mol
Exact Mass372.06
IUPAC Name12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
SMILESCOCCCNc1nncc2c1sc1nc(C)c(Cl)c(C)c12.Cl
InChIInChI=1S/C15H17ClN4OS.ClH/c1-8-11-10-7-18-20-14(17-5-4-6-21-3)13(10)22-15(11)19-9(2)12(8)16;/h7H,4-6H2,1-3H3,(H,17,20);1H
InChIKeyXPMBAHMYJGOLRH-UHFFFAOYSA-N
XLogP4.38
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
The IUPAC name of 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride (CID 146624358) is 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride.
What is the SMILES notation for 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
The canonical SMILES for 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride is COCCCNc1nncc2c1sc1nc(C)c(Cl)c(C)c12.Cl.
What is the InChIKey of 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
The InChIKey is XPMBAHMYJGOLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS.ClH/c1-8-11-10-7-18-20-14(17-5-4-6-21-3)13(10)22-15(11)19-9(2)12(8)16;/h7H,4-6H2,1-3H3,(H,17,20);1H.
What are the key properties of 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride has a molecular weight of 373.31 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-N-(3-methoxypropyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride is sourced from PubChem (CID 146624358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).