3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide

C27H36N4O2 — CID 135567216

IUPAC3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide
SMILESCN1CCC(c2ccc(N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O)cc2)CC1
InChIInChI=1S/C27H36N4O2/c1-27(2,3)13-10-23-21-16-22(25(32)17-24(21)29-28-23)26(33)31(5)20-8-6-18(7-9-20)19-11-14-30(4)15-12-19/h6-9,16-17,19,32H,10-15H2,1-5H3,(H,28,29)
InChIKeyOSCVANVSCOABQQ-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.33
Rot. Bonds5

About 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide

3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide (PubChem CID 135567216) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide
PubChem CID135567216
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide
SMILESCN1CCC(c2ccc(N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O)cc2)CC1
InChIInChI=1S/C27H36N4O2/c1-27(2,3)13-10-23-21-16-22(25(32)17-24(21)29-28-23)26(33)31(5)20-8-6-18(7-9-20)19-11-14-30(4)15-12-19/h6-9,16-17,19,32H,10-15H2,1-5H3,(H,28,29)
InChIKeyOSCVANVSCOABQQ-UHFFFAOYSA-N
XLogP5.33
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide?
The IUPAC name of 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide (CID 135567216) is 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide?
The canonical SMILES for 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide is CN1CCC(c2ccc(N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O)cc2)CC1.
What is the InChIKey of 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide?
The InChIKey is OSCVANVSCOABQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-27(2,3)13-10-23-21-16-22(25(32)17-24(21)29-28-23)26(33)31(5)20-8-6-18(7-9-20)19-11-14-30(4)15-12-19/h6-9,16-17,19,32H,10-15H2,1-5H3,(H,28,29).
What are the key properties of 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide?
3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide is sourced from PubChem (CID 135567216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).