2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol

C17H21N5O3S — CID 4919580

IUPAC2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol
SMILESCC1(C)Cc2nc3sc4c(N(CCO)CCO)nnnc4c3cc2CO1
InChIInChI=1S/C17H21N5O3S/c1-17(2)8-12-10(9-25-17)7-11-13-14(26-16(11)18-12)15(20-21-19-13)22(3-5-23)4-6-24/h7,23-24H,3-6,8-9H2,1-2H3
InChIKeyXRZAQXZJMCTFFX-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.28
Rot. Bonds5

About 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol

2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol (PubChem CID 4919580) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol
PubChem CID4919580
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol
SMILESCC1(C)Cc2nc3sc4c(N(CCO)CCO)nnnc4c3cc2CO1
InChIInChI=1S/C17H21N5O3S/c1-17(2)8-12-10(9-25-17)7-11-13-14(26-16(11)18-12)15(20-21-19-13)22(3-5-23)4-6-24/h7,23-24H,3-6,8-9H2,1-2H3
InChIKeyXRZAQXZJMCTFFX-UHFFFAOYSA-N
XLogP1.28
TPSA104.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol (CID 4919580) is 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol is CC1(C)Cc2nc3sc4c(N(CCO)CCO)nnnc4c3cc2CO1.
What is the InChIKey of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol?
The InChIKey is XRZAQXZJMCTFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-17(2)8-12-10(9-25-17)7-11-13-14(26-16(11)18-12)15(20-21-19-13)22(3-5-23)4-6-24/h7,23-24H,3-6,8-9H2,1-2H3.
What are the key properties of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol?
2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol has a molecular weight of 375.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 4919580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).