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

C27H29N3O2S — CID 178036752

IUPAC1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline
SMILESCSc1nc(-c2nn(C3CCCCO3)c3ccc(C4CCCOC4)cc23)cc2ccccc12
InChIInChI=1S/C27H29N3O2S/c1-33-27-21-9-3-2-7-19(21)16-23(28-27)26-22-15-18(20-8-6-13-31-17-20)11-12-24(22)30(29-26)25-10-4-5-14-32-25/h2-3,7,9,11-12,15-16,20,25H,4-6,8,10,13-14,17H2,1H3
InChIKeyTVLZPGCSTMXPHK-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.57
Rot. Bonds4

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

1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline (PubChem CID 178036752) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline.

Molecular Properties

Compound Name1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline
PubChem CID178036752
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline
SMILESCSc1nc(-c2nn(C3CCCCO3)c3ccc(C4CCCOC4)cc23)cc2ccccc12
InChIInChI=1S/C27H29N3O2S/c1-33-27-21-9-3-2-7-19(21)16-23(28-27)26-22-15-18(20-8-6-13-31-17-20)11-12-24(22)30(29-26)25-10-4-5-14-32-25/h2-3,7,9,11-12,15-16,20,25H,4-6,8,10,13-14,17H2,1H3
InChIKeyTVLZPGCSTMXPHK-UHFFFAOYSA-N
XLogP6.57
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline
CID 178036595

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline?
The IUPAC name of 1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline (CID 178036752) is 1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline.
What is the SMILES notation for 1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline?
The canonical SMILES for 1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline is CSc1nc(-c2nn(C3CCCCO3)c3ccc(C4CCCOC4)cc23)cc2ccccc12.
What is the InChIKey of 1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline?
The InChIKey is TVLZPGCSTMXPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-33-27-21-9-3-2-7-19(21)16-23(28-27)26-22-15-18(20-8-6-13-31-17-20)11-12-24(22)30(29-26)25-10-4-5-14-32-25/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-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline?
1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline has a molecular weight of 459.62 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline is sourced from PubChem (CID 178036752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).