4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol

C36H48N4O6 — CID 159112985

IUPAC4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol
SMILESCc1cc2cnn(C3CCCCO3)c2cc1C1(O)CCOCC1.Cc1cc2cnn(C3CCCCO3)c2cc1C1CCOCC1O
InChIInChI=1S/2C18H24N2O3/c1-13-10-14-12-19-20(17-4-2-3-7-23-17)16(14)11-15(13)18(21)5-8-22-9-6-18;1-12-8-13-10-19-20(18-4-2-3-6-23-18)16(13)9-15(12)14-5-7-22-11-17(14)21/h10-12,17,21H,2-9H2,1H3;8-10,14,17-18,21H,2-7,11H2,1H3
InChIKeyKESQVCWKXGPXBO-UHFFFAOYSA-N
MW632.80 g/mol
LogP5.95
Rot. Bonds4

About 4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol

4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol (PubChem CID 159112985) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is 4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol
PubChem CID159112985
Molecular FormulaC36H48N4O6
Molecular Weight632.80 g/mol
Exact Mass632.36
IUPAC Name4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol
SMILESCc1cc2cnn(C3CCCCO3)c2cc1C1(O)CCOCC1.Cc1cc2cnn(C3CCCCO3)c2cc1C1CCOCC1O
InChIInChI=1S/2C18H24N2O3/c1-13-10-14-12-19-20(17-4-2-3-7-23-17)16(14)11-15(13)18(21)5-8-22-9-6-18;1-12-8-13-10-19-20(18-4-2-3-6-23-18)16(13)9-15(12)14-5-7-22-11-17(14)21/h10-12,17,21H,2-9H2,1H3;8-10,14,17-18,21H,2-7,11H2,1H3
InChIKeyKESQVCWKXGPXBO-UHFFFAOYSA-N
XLogP5.95
TPSA113.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol?
The IUPAC name of 4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol (CID 159112985) is 4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol.
What is the SMILES notation for 4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol?
The canonical SMILES for 4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol is Cc1cc2cnn(C3CCCCO3)c2cc1C1(O)CCOCC1.Cc1cc2cnn(C3CCCCO3)c2cc1C1CCOCC1O.
What is the InChIKey of 4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol?
The InChIKey is KESQVCWKXGPXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24N2O3/c1-13-10-14-12-19-20(17-4-2-3-7-23-17)16(14)11-15(13)18(21)5-8-22-9-6-18;1-12-8-13-10-19-20(18-4-2-3-6-23-18)16(13)9-15(12)14-5-7-22-11-17(14)21/h10-12,17,21H,2-9H2,1H3;8-10,14,17-18,21H,2-7,11H2,1H3.
What are the key properties of 4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol?
4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol has a molecular weight of 632.80 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-3-ol;4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxan-4-ol is sourced from PubChem (CID 159112985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).