N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide

C25H36N4O4 — CID 68893852

IUPACN-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2ccccc12)C(=O)N1CCC(O)CC1
InChIInChI=1S/C25H36N4O4/c1-25(2,3)22(24(32)28-12-8-18(30)9-13-28)26-23(31)21-19-6-4-5-7-20(19)29(27-21)16-17-10-14-33-15-11-17/h4-7,17-18,22,30H,8-16H2,1-3H3,(H,26,31)/t22-/m1/s1
InChIKeyCLUUYDXOORKLMC-JOCHJYFZSA-N
MW456.59 g/mol
LogP2.59
Rot. Bonds5

About N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide

N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide (PubChem CID 68893852) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
PubChem CID68893852
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC NameN-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2ccccc12)C(=O)N1CCC(O)CC1
InChIInChI=1S/C25H36N4O4/c1-25(2,3)22(24(32)28-12-8-18(30)9-13-28)26-23(31)21-19-6-4-5-7-20(19)29(27-21)16-17-10-14-33-15-11-17/h4-7,17-18,22,30H,8-16H2,1-3H3,(H,26,31)/t22-/m1/s1
InChIKeyCLUUYDXOORKLMC-JOCHJYFZSA-N
XLogP2.59
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide (CID 68893852) is N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2ccccc12)C(=O)N1CCC(O)CC1.
What is the InChIKey of N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The InChIKey is CLUUYDXOORKLMC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-25(2,3)22(24(32)28-12-8-18(30)9-13-28)26-23(31)21-19-6-4-5-7-20(19)29(27-21)16-17-10-14-33-15-11-17/h4-7,17-18,22,30H,8-16H2,1-3H3,(H,26,31)/t22-/m1/s1.
What are the key properties of N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide is sourced from PubChem (CID 68893852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).