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

C27H38N6O3S — CID 46915888

IUPAC2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol
SMILESCC1(C)CCc2c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c3c2C1
InChIInChI=1S/C27H38N6O3S/c1-27(2)4-3-19-20(17-27)21-22-23(37-26(21)30-24(19)33-10-15-36-16-11-33)25(29-18-28-22)32(7-12-34)6-5-31-8-13-35-14-9-31/h18,34H,3-17H2,1-2H3
InChIKeyVERPTCRKINCACJ-UHFFFAOYSA-N
MW526.71 g/mol
LogP2.72
Rot. Bonds7

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

2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol (PubChem CID 46915888) has the molecular formula C27H38N6O3S and a molecular weight of 526.71 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol
PubChem CID46915888
Molecular FormulaC27H38N6O3S
Molecular Weight526.71 g/mol
Exact Mass526.27
IUPAC Name2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol
SMILESCC1(C)CCc2c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c3c2C1
InChIInChI=1S/C27H38N6O3S/c1-27(2)4-3-19-20(17-27)21-22-23(37-26(21)30-24(19)33-10-15-36-16-11-33)25(29-18-28-22)32(7-12-34)6-5-31-8-13-35-14-9-31/h18,34H,3-17H2,1-2H3
InChIKeyVERPTCRKINCACJ-UHFFFAOYSA-N
XLogP2.72
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol?
The IUPAC name of 2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol (CID 46915888) is 2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol.
What is the SMILES notation for 2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol?
The canonical SMILES for 2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol is CC1(C)CCc2c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c3c2C1.
What is the InChIKey of 2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol?
The InChIKey is VERPTCRKINCACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3S/c1-27(2)4-3-19-20(17-27)21-22-23(37-26(21)30-24(19)33-10-15-36-16-11-33)25(29-18-28-22)32(7-12-34)6-5-31-8-13-35-14-9-31/h18,34H,3-17H2,1-2H3.
What are the key properties of 2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol?
2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol has a molecular weight of 526.71 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)-(2-morpholin-4-ylethyl)amino]ethanol is sourced from PubChem (CID 46915888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).