1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline

C27H29N3O4S — CID 178036595

IUPAC1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline
SMILESCS(=O)(=O)c1nc(-c2nn(C3CCCCO3)c3ccc(C4CCCOC4)cc23)cc2ccccc12
InChIInChI=1S/C27H29N3O4S/c1-35(31,32)27-21-9-3-2-7-19(21)16-23(28-27)26-22-15-18(20-8-6-13-33-17-20)11-12-24(22)30(29-26)25-10-4-5-14-34-25/h2-3,7,9,11-12,15-16,20,25H,4-6,8,10,13-14,17H2,1H3
InChIKeyBXQRSZSLLPETTI-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.25
Rot. Bonds4

About 1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline

1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline (PubChem CID 178036595) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline.

Molecular Properties

Compound Name1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline
PubChem CID178036595
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline
SMILESCS(=O)(=O)c1nc(-c2nn(C3CCCCO3)c3ccc(C4CCCOC4)cc23)cc2ccccc12
InChIInChI=1S/C27H29N3O4S/c1-35(31,32)27-21-9-3-2-7-19(21)16-23(28-27)26-22-15-18(20-8-6-13-33-17-20)11-12-24(22)30(29-26)25-10-4-5-14-34-25/h2-3,7,9,11-12,15-16,20,25H,4-6,8,10,13-14,17H2,1H3
InChIKeyBXQRSZSLLPETTI-UHFFFAOYSA-N
XLogP5.25
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-Methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline
CID 178036752

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline?
The IUPAC name of 1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline (CID 178036595) is 1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline.
What is the SMILES notation for 1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline?
The canonical SMILES for 1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline is CS(=O)(=O)c1nc(-c2nn(C3CCCCO3)c3ccc(C4CCCOC4)cc23)cc2ccccc12.
What is the InChIKey of 1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline?
The InChIKey is BXQRSZSLLPETTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-35(31,32)27-21-9-3-2-7-19(21)16-23(28-27)26-22-15-18(20-8-6-13-33-17-20)11-12-24(22)30(29-26)25-10-4-5-14-34-25/h2-3,7,9,11-12,15-16,20,25H,4-6,8,10,13-14,17H2,1H3.
What are the key properties of 1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline?
1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline has a molecular weight of 491.61 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline is sourced from PubChem (CID 178036595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).