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

C24H35N5O6S — CID 87286388

IUPAC4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
SMILESCC1(C)CC(=O)c2c(CN)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1.CS(=O)(=O)O
InChIInChI=1S/C23H31N5O3.CH4O3S/c1-23(2)10-19-21(20(30)11-23)18(12-24)27-28(19)14-5-8-16(22(25)31)17(9-14)26-13-3-6-15(29)7-4-13;1-5(2,3)4/h5,8-9,13,15,26,29H,3-4,6-7,10-12,24H2,1-2H3,(H2,25,31);1H3,(H,2,3,4)
InChIKeyHDTNYGGHDHCWGW-UHFFFAOYSA-N
MW521.64 g/mol
LogP1.80
Rot. Bonds5

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

4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid (PubChem CID 87286388) has the molecular formula C24H35N5O6S and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
PubChem CID87286388
Molecular FormulaC24H35N5O6S
Molecular Weight521.64 g/mol
Exact Mass521.23
IUPAC Name4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
SMILESCC1(C)CC(=O)c2c(CN)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1.CS(=O)(=O)O
InChIInChI=1S/C23H31N5O3.CH4O3S/c1-23(2)10-19-21(20(30)11-23)18(12-24)27-28(19)14-5-8-16(22(25)31)17(9-14)26-13-3-6-15(29)7-4-13;1-5(2,3)4/h5,8-9,13,15,26,29H,3-4,6-7,10-12,24H2,1-2H3,(H2,25,31);1H3,(H,2,3,4)
InChIKeyHDTNYGGHDHCWGW-UHFFFAOYSA-N
XLogP1.80
TPSA190.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid?
The IUPAC name of 4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid (CID 87286388) is 4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid.
What is the SMILES notation for 4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid?
The canonical SMILES for 4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid is CC1(C)CC(=O)c2c(CN)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1.CS(=O)(=O)O.
What is the InChIKey of 4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid?
The InChIKey is HDTNYGGHDHCWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3.CH4O3S/c1-23(2)10-19-21(20(30)11-23)18(12-24)27-28(19)14-5-8-16(22(25)31)17(9-14)26-13-3-6-15(29)7-4-13;1-5(2,3)4/h5,8-9,13,15,26,29H,3-4,6-7,10-12,24H2,1-2H3,(H2,25,31);1H3,(H,2,3,4).
What are the key properties of 4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid?
4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid has a molecular weight of 521.64 g/mol, XLogP of 1.80, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid is sourced from PubChem (CID 87286388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).