13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C20H26N4O2S — CID 142735818

IUPAC13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)(C)C1CCc2c(sc3c2c(=O)n(CC2CCCO2)c2nncn32)C1
InChIInChI=1S/C20H26N4O2S/c1-20(2,3)12-6-7-14-15(9-12)27-18-16(14)17(25)23(10-13-5-4-8-26-13)19-22-21-11-24(18)19/h11-13H,4-10H2,1-3H3
InChIKeyMANXRKKIPVEZCB-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.44
Rot. Bonds2

About 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 142735818) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID142735818
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)(C)C1CCc2c(sc3c2c(=O)n(CC2CCCO2)c2nncn32)C1
InChIInChI=1S/C20H26N4O2S/c1-20(2,3)12-6-7-14-15(9-12)27-18-16(14)17(25)23(10-13-5-4-8-26-13)19-22-21-11-24(18)19/h11-13H,4-10H2,1-3H3
InChIKeyMANXRKKIPVEZCB-UHFFFAOYSA-N
XLogP3.44
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 142735818) is 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CC(C)(C)C1CCc2c(sc3c2c(=O)n(CC2CCCO2)c2nncn32)C1.
What is the InChIKey of 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is MANXRKKIPVEZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-20(2,3)12-6-7-14-15(9-12)27-18-16(14)17(25)23(10-13-5-4-8-26-13)19-22-21-11-24(18)19/h11-13H,4-10H2,1-3H3.
What are the key properties of 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 386.52 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-7-(oxolan-2-ylmethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 142735818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).