2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate

C17H22N4O3S — CID 123550847

IUPAC2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate
SMILESCCCN(CCOS(C)(=O)=O)c1ccc2c3cnccc3n(C)c2n1
InChIInChI=1S/C17H22N4O3S/c1-4-9-21(10-11-24-25(3,22)23)16-6-5-13-14-12-18-8-7-15(14)20(2)17(13)19-16/h5-8,12H,4,9-11H2,1-3H3
InChIKeyJUKGKUCTXLJOTA-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.31
Rot. Bonds7

About 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate

2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate (PubChem CID 123550847) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate
PubChem CID123550847
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate
SMILESCCCN(CCOS(C)(=O)=O)c1ccc2c3cnccc3n(C)c2n1
InChIInChI=1S/C17H22N4O3S/c1-4-9-21(10-11-24-25(3,22)23)16-6-5-13-14-12-18-8-7-15(14)20(2)17(13)19-16/h5-8,12H,4,9-11H2,1-3H3
InChIKeyJUKGKUCTXLJOTA-UHFFFAOYSA-N
XLogP2.31
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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5-(7-methanesulfonyl-2-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
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2-Methyl-1-[[1-(2-methyl-2-phenylpropyl)sulfonylpiperidin-4-yl]methyl]imidazo[4,5-c]pyridine
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4-[6-(6-Methyl-3-pyridinyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate?
The IUPAC name of 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate (CID 123550847) is 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate.
What is the SMILES notation for 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate?
The canonical SMILES for 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate is CCCN(CCOS(C)(=O)=O)c1ccc2c3cnccc3n(C)c2n1.
What is the InChIKey of 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate?
The InChIKey is JUKGKUCTXLJOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-4-9-21(10-11-24-25(3,22)23)16-6-5-13-14-12-18-8-7-15(14)20(2)17(13)19-16/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate?
2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate has a molecular weight of 362.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-propylamino]ethyl methanesulfonate is sourced from PubChem (CID 123550847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).