2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol

C21H28N4O3S — CID 3630886

IUPAC2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)c1nc2sc3c(N(CCO)CCO)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C21H28N4O3S/c1-12(2)16-14-10-28-21(3,4)9-13(14)15-17-18(29-20(15)24-16)19(23-11-22-17)25(5-7-26)6-8-27/h11-12,26-27H,5-10H2,1-4H3
InChIKeyFDPMCQPDSFJGIZ-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.01
Rot. Bonds6

About 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol

2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol (PubChem CID 3630886) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol
PubChem CID3630886
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)c1nc2sc3c(N(CCO)CCO)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C21H28N4O3S/c1-12(2)16-14-10-28-21(3,4)9-13(14)15-17-18(29-20(15)24-16)19(23-11-22-17)25(5-7-26)6-8-27/h11-12,26-27H,5-10H2,1-4H3
InChIKeyFDPMCQPDSFJGIZ-UHFFFAOYSA-N
XLogP3.01
TPSA91.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol (CID 3630886) is 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol is CC(C)c1nc2sc3c(N(CCO)CCO)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol?
The InChIKey is FDPMCQPDSFJGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-12(2)16-14-10-28-21(3,4)9-13(14)15-17-18(29-20(15)24-16)19(23-11-22-17)25(5-7-26)6-8-27/h11-12,26-27H,5-10H2,1-4H3.
What are the key properties of 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol?
2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol has a molecular weight of 416.55 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-8-propan-2-yl-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)-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 3630886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).