4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide

C24H32N4O4 — CID 59828690

IUPAC4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide
SMILESCCc1nn(-c2cc(NC3CCOCC3)c(C(N)=O)c(OC)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H32N4O4/c1-5-16-21-18(12-24(2,3)13-19(21)29)28(27-16)15-10-17(26-14-6-8-32-9-7-14)22(23(25)30)20(11-15)31-4/h10-11,14,26H,5-9,12-13H2,1-4H3,(H2,25,30)
InChIKeySRYSGVQXCJUTDB-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.29
Rot. Bonds6

About 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide

4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide (PubChem CID 59828690) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide
PubChem CID59828690
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide
SMILESCCc1nn(-c2cc(NC3CCOCC3)c(C(N)=O)c(OC)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H32N4O4/c1-5-16-21-18(12-24(2,3)13-19(21)29)28(27-16)15-10-17(26-14-6-8-32-9-7-14)22(23(25)30)20(11-15)31-4/h10-11,14,26H,5-9,12-13H2,1-4H3,(H2,25,30)
InChIKeySRYSGVQXCJUTDB-UHFFFAOYSA-N
XLogP3.29
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide?
The IUPAC name of 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide (CID 59828690) is 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide?
The canonical SMILES for 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide is CCc1nn(-c2cc(NC3CCOCC3)c(C(N)=O)c(OC)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide?
The InChIKey is SRYSGVQXCJUTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-5-16-21-18(12-24(2,3)13-19(21)29)28(27-16)15-10-17(26-14-6-8-32-9-7-14)22(23(25)30)20(11-15)31-4/h10-11,14,26H,5-9,12-13H2,1-4H3,(H2,25,30).
What are the key properties of 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide?
4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide has a molecular weight of 440.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-methoxy-6-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 59828690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).