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

C22H28N4O3 — CID 11854171

IUPAC2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CCOCC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H28N4O3/c1-13-20-18(11-22(2,3)12-19(20)27)26(25-13)15-4-5-16(21(23)28)17(10-15)24-14-6-8-29-9-7-14/h4-5,10,14,24H,6-9,11-12H2,1-3H3,(H2,23,28)
InChIKeyPYLJGSQMJMXGLS-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.03
Rot. Bonds4

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

2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 11854171) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID11854171
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CCOCC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H28N4O3/c1-13-20-18(11-22(2,3)12-19(20)27)26(25-13)15-4-5-16(21(23)28)17(10-15)24-14-6-8-29-9-7-14/h4-5,10,14,24H,6-9,11-12H2,1-3H3,(H2,23,28)
InChIKeyPYLJGSQMJMXGLS-UHFFFAOYSA-N
XLogP3.03
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 11854171) is 2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NC3CCOCC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is PYLJGSQMJMXGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13-20-18(11-22(2,3)12-19(20)27)26(25-13)15-4-5-16(21(23)28)17(10-15)24-14-6-8-29-9-7-14/h4-5,10,14,24H,6-9,11-12H2,1-3H3,(H2,23,28).
What are the key properties of 2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 396.49 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 11854171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).