5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C22H22N4O3S — CID 58258790

IUPAC5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1cc(S(=O)(=O)n2ncc3ccccc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIInChI=1S/C22H22N4O3S/c1-25-19-9-14-7-8-17(24-14)21(19)16-10-15(11-20(29-2)22(16)25)30(27,28)26-18-6-4-3-5-13(18)12-23-26/h3-6,10-12,14,17,24H,7-9H2,1-2H3
InChIKeyYOABHWWCAUSSEJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.12
Rot. Bonds3

About 5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258790) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258790
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1cc(S(=O)(=O)n2ncc3ccccc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIInChI=1S/C22H22N4O3S/c1-25-19-9-14-7-8-17(24-14)21(19)16-10-15(11-20(29-2)22(16)25)30(27,28)26-18-6-4-3-5-13(18)12-23-26/h3-6,10-12,14,17,24H,7-9H2,1-2H3
InChIKeyYOABHWWCAUSSEJ-UHFFFAOYSA-N
XLogP3.12
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258790) is 5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is COc1cc(S(=O)(=O)n2ncc3ccccc32)cc2c3c(n(C)c12)CC1CCC3N1.
What is the InChIKey of 5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is YOABHWWCAUSSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-25-19-9-14-7-8-17(24-14)21(19)16-10-15(11-20(29-2)22(16)25)30(27,28)26-18-6-4-3-5-13(18)12-23-26/h3-6,10-12,14,17,24H,7-9H2,1-2H3.
What are the key properties of 5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 422.51 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-indazol-1-ylsulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).