2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol

C19H24N4O2S — CID 3700343

IUPAC2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol
SMILESCCCc1nc2sc3c(NCCO)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C19H24N4O2S/c1-4-5-13-12-9-25-19(2,3)8-11(12)14-15-16(26-18(14)23-13)17(20-6-7-24)22-10-21-15/h10,24H,4-9H2,1-3H3,(H,20,21,22)
InChIKeySSYZILXKKASHQA-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.45
Rot. Bonds5

About 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol

2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol (PubChem CID 3700343) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol
PubChem CID3700343
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol
SMILESCCCc1nc2sc3c(NCCO)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C19H24N4O2S/c1-4-5-13-12-9-25-19(2,3)8-11(12)14-15-16(26-18(14)23-13)17(20-6-7-24)22-10-21-15/h10,24H,4-9H2,1-3H3,(H,20,21,22)
InChIKeySSYZILXKKASHQA-UHFFFAOYSA-N
XLogP3.45
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol?
The IUPAC name of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol (CID 3700343) is 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol.
What is the SMILES notation for 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol?
The canonical SMILES for 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol is CCCc1nc2sc3c(NCCO)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol?
The InChIKey is SSYZILXKKASHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-4-5-13-12-9-25-19(2,3)8-11(12)14-15-16(26-18(14)23-13)17(20-6-7-24)22-10-21-15/h10,24H,4-9H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol?
2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol has a molecular weight of 372.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]ethanol is sourced from PubChem (CID 3700343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).