2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide

C21H31N7O6S — CID 142579991

IUPAC2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide
SMILESCCOc1nccc2c1OC[C@@H](COC)n1c(NS(=O)(=O)CCN3C(=O)N(C)CC[C@H]3C)nnc1-2
InChIInChI=1S/C21H31N7O6S/c1-5-33-19-17-16(6-8-22-19)18-23-24-20(28(18)15(12-32-4)13-34-17)25-35(30,31)11-10-27-14(2)7-9-26(3)21(27)29/h6,8,14-15H,5,7,9-13H2,1-4H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyVFDAJIPBNIYALW-HUUCEWRRSA-N
MW509.59 g/mol
LogP1.21
Rot. Bonds9

About 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide

2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide (PubChem CID 142579991) has the molecular formula C21H31N7O6S and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide
PubChem CID142579991
Molecular FormulaC21H31N7O6S
Molecular Weight509.59 g/mol
Exact Mass509.21
IUPAC Name2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide
SMILESCCOc1nccc2c1OC[C@@H](COC)n1c(NS(=O)(=O)CCN3C(=O)N(C)CC[C@H]3C)nnc1-2
InChIInChI=1S/C21H31N7O6S/c1-5-33-19-17-16(6-8-22-19)18-23-24-20(28(18)15(12-32-4)13-34-17)25-35(30,31)11-10-27-14(2)7-9-26(3)21(27)29/h6,8,14-15H,5,7,9-13H2,1-4H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyVFDAJIPBNIYALW-HUUCEWRRSA-N
XLogP1.21
TPSA141.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide?
The IUPAC name of 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide (CID 142579991) is 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide.
What is the SMILES notation for 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide?
The canonical SMILES for 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide is CCOc1nccc2c1OC[C@@H](COC)n1c(NS(=O)(=O)CCN3C(=O)N(C)CC[C@H]3C)nnc1-2.
What is the InChIKey of 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide?
The InChIKey is VFDAJIPBNIYALW-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H31N7O6S/c1-5-33-19-17-16(6-8-22-19)18-23-24-20(28(18)15(12-32-4)13-34-17)25-35(30,31)11-10-27-14(2)7-9-26(3)21(27)29/h6,8,14-15H,5,7,9-13H2,1-4H3,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide?
2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide has a molecular weight of 509.59 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]-N-[(7R)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]ethanesulfonamide is sourced from PubChem (CID 142579991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).