5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane]

C21H24N4O2S — CID 157299905

IUPAC5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane]
SMILESCCC1(n2ncc3c2C2(CC2)C2=CCc4nccc-3c42)CN(S(=O)(=O)CC)C1
InChIInChI=1S/C21H24N4O2S/c1-3-20(12-24(13-20)28(26,27)4-2)25-19-15(11-23-25)14-7-10-22-17-6-5-16(18(14)17)21(19)8-9-21/h5,7,10-11H,3-4,6,8-9,12-13H2,1-2H3
InChIKeyBBTVOCRPRZVTLD-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.70
Rot. Bonds4

About 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane]

5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane] (PubChem CID 157299905) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane].

Molecular Properties

Compound Name5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane]
PubChem CID157299905
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane]
SMILESCCC1(n2ncc3c2C2(CC2)C2=CCc4nccc-3c42)CN(S(=O)(=O)CC)C1
InChIInChI=1S/C21H24N4O2S/c1-3-20(12-24(13-20)28(26,27)4-2)25-19-15(11-23-25)14-7-10-22-17-6-5-16(18(14)17)21(19)8-9-21/h5,7,10-11H,3-4,6,8-9,12-13H2,1-2H3
InChIKeyBBTVOCRPRZVTLD-UHFFFAOYSA-N
XLogP2.70
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane]?
The IUPAC name of 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane] (CID 157299905) is 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane].
What is the SMILES notation for 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane]?
The canonical SMILES for 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane] is CCC1(n2ncc3c2C2(CC2)C2=CCc4nccc-3c42)CN(S(=O)(=O)CC)C1.
What is the InChIKey of 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane]?
The InChIKey is BBTVOCRPRZVTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-20(12-24(13-20)28(26,27)4-2)25-19-15(11-23-25)14-7-10-22-17-6-5-16(18(14)17)21(19)8-9-21/h5,7,10-11H,3-4,6,8-9,12-13H2,1-2H3.
What are the key properties of 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane]?
5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane] has a molecular weight of 396.52 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane] is sourced from PubChem (CID 157299905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).