2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide

C23H30N4O4 — CID 59828729

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
SMILESCC1(C)CC(=O)c2c(CO)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1
InChIInChI=1S/C23H30N4O4/c1-23(2)10-19-21(20(30)11-23)18(12-28)26-27(19)14-5-8-16(22(24)31)17(9-14)25-13-3-6-15(29)7-4-13/h5,8-9,13,15,25,28-29H,3-4,6-7,10-12H2,1-2H3,(H2,24,31)
InChIKeyMBAMRALEIYONCB-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.33
Rot. Bonds5

About 2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide

2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide (PubChem CID 59828729) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
PubChem CID59828729
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
SMILESCC1(C)CC(=O)c2c(CO)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1
InChIInChI=1S/C23H30N4O4/c1-23(2)10-19-21(20(30)11-23)18(12-28)26-27(19)14-5-8-16(22(24)31)17(9-14)25-13-3-6-15(29)7-4-13/h5,8-9,13,15,25,28-29H,3-4,6-7,10-12H2,1-2H3,(H2,24,31)
InChIKeyMBAMRALEIYONCB-UHFFFAOYSA-N
XLogP2.33
TPSA130.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide (CID 59828729) is 2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide is CC1(C)CC(=O)c2c(CO)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide?
The InChIKey is MBAMRALEIYONCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-23(2)10-19-21(20(30)11-23)18(12-28)26-27(19)14-5-8-16(22(24)31)17(9-14)25-13-3-6-15(29)7-4-13/h5,8-9,13,15,25,28-29H,3-4,6-7,10-12H2,1-2H3,(H2,24,31).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide?
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide has a molecular weight of 426.52 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide is sourced from PubChem (CID 59828729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).