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

C23H30N4O3 — CID 68720834

IUPAC2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CCCCC3O)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H30N4O3/c1-13-21-18(11-23(2,3)12-20(21)29)27(26-13)14-8-9-15(22(24)30)17(10-14)25-16-6-4-5-7-19(16)28/h8-10,16,19,25,28H,4-7,11-12H2,1-3H3,(H2,24,30)
InChIKeyAGUPYGIONROZPZ-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.15
Rot. Bonds4

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

2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 68720834) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID68720834
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CCCCC3O)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H30N4O3/c1-13-21-18(11-23(2,3)12-20(21)29)27(26-13)14-8-9-15(22(24)30)17(10-14)25-16-6-4-5-7-19(16)28/h8-10,16,19,25,28H,4-7,11-12H2,1-3H3,(H2,24,30)
InChIKeyAGUPYGIONROZPZ-UHFFFAOYSA-N
XLogP3.15
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 68720834) is 2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NC3CCCCC3O)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is AGUPYGIONROZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-13-21-18(11-23(2,3)12-20(21)29)27(26-13)14-8-9-15(22(24)30)17(10-14)25-16-6-4-5-7-19(16)28/h8-10,16,19,25,28H,4-7,11-12H2,1-3H3,(H2,24,30).
What are the key properties of 2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 410.52 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 68720834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).