2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C27H38N6O3 — CID 25094076

IUPAC2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(N3CCN(CCN4CCOCC4)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H38N6O3/c1-19-25-23(17-27(2,3)18-24(25)34)33(29-19)20-4-5-21(26(28)35)22(16-20)32-10-8-30(9-11-32)6-7-31-12-14-36-15-13-31/h4-5,16H,6-15,17-18H2,1-3H3,(H2,28,35)
InChIKeyRKQGPWNOHVPDFN-UHFFFAOYSA-N
MW494.64 g/mol
LogP1.89
Rot. Bonds6

About 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 25094076) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID25094076
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(N3CCN(CCN4CCOCC4)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H38N6O3/c1-19-25-23(17-27(2,3)18-24(25)34)33(29-19)20-4-5-21(26(28)35)22(16-20)32-10-8-30(9-11-32)6-7-31-12-14-36-15-13-31/h4-5,16H,6-15,17-18H2,1-3H3,(H2,28,35)
InChIKeyRKQGPWNOHVPDFN-UHFFFAOYSA-N
XLogP1.89
TPSA96.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 25094076) is 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(N3CCN(CCN4CCOCC4)CC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is RKQGPWNOHVPDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-19-25-23(17-27(2,3)18-24(25)34)33(29-19)20-4-5-21(26(28)35)22(16-20)32-10-8-30(9-11-32)6-7-31-12-14-36-15-13-31/h4-5,16H,6-15,17-18H2,1-3H3,(H2,28,35).
What are the key properties of 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 494.64 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 25094076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).