2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C24H31N5O2 — CID 67147191

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CN4CCC3CC4)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H31N5O2/c1-14-22-20(11-24(2,3)12-21(22)30)29(27-14)16-4-5-17(23(25)31)18(10-16)26-19-13-28-8-6-15(19)7-9-28/h4-5,10,15,19,26H,6-9,11-13H2,1-3H3,(H2,25,31)
InChIKeySIYVTZWWHJVWTG-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.94
Rot. Bonds4

About 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 67147191) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID67147191
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3CN4CCC3CC4)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H31N5O2/c1-14-22-20(11-24(2,3)12-21(22)30)29(27-14)16-4-5-17(23(25)31)18(10-16)26-19-13-28-8-6-15(19)7-9-28/h4-5,10,15,19,26H,6-9,11-13H2,1-3H3,(H2,25,31)
InChIKeySIYVTZWWHJVWTG-UHFFFAOYSA-N
XLogP2.94
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 67147191) is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NC3CN4CCC3CC4)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is SIYVTZWWHJVWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-14-22-20(11-24(2,3)12-21(22)30)29(27-14)16-4-5-17(23(25)31)18(10-16)26-19-13-28-8-6-15(19)7-9-28/h4-5,10,15,19,26H,6-9,11-13H2,1-3H3,(H2,25,31).
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 421.55 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 67147191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).