benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate

C31H38N6O5 — CID 174501629

IUPACbenzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate
SMILESCc1nn(-c2ccc(C(N)=O)c(N3CCC(OC(=O)CN)CC3)c2)c2c1C(=O)CC(C)(C)C2.NC(=O)c1ccccc1
InChIInChI=1S/C24H31N5O4.C7H7NO/c1-14-22-19(11-24(2,3)12-20(22)30)29(27-14)15-4-5-17(23(26)32)18(10-15)28-8-6-16(7-9-28)33-21(31)13-25;8-7(9)6-4-2-1-3-5-6/h4-5,10,16H,6-9,11-13,25H2,1-3H3,(H2,26,32);1-5H,(H2,8,9)
InChIKeySLHJYCAYQUHENT-UHFFFAOYSA-N
MW574.68 g/mol
LogP2.69
Rot. Bonds6

About benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate

benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate (PubChem CID 174501629) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate.

Molecular Properties

Compound Namebenzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate
PubChem CID174501629
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Namebenzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate
SMILESCc1nn(-c2ccc(C(N)=O)c(N3CCC(OC(=O)CN)CC3)c2)c2c1C(=O)CC(C)(C)C2.NC(=O)c1ccccc1
InChIInChI=1S/C24H31N5O4.C7H7NO/c1-14-22-19(11-24(2,3)12-20(22)30)29(27-14)15-4-5-17(23(26)32)18(10-15)28-8-6-16(7-9-28)33-21(31)13-25;8-7(9)6-4-2-1-3-5-6/h4-5,10,16H,6-9,11-13,25H2,1-3H3,(H2,26,32);1-5H,(H2,8,9)
InChIKeySLHJYCAYQUHENT-UHFFFAOYSA-N
XLogP2.69
TPSA176.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 25094076
4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66953026
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
2-(1,1-dihydroxythian-4-yl)oxy-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952924
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate
CID 123194159
2-propan-2-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118214932
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate
CID 158664802
2-[3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 90075515
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834
2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 67146472
2-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952841
2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952874

Frequently Asked Questions

What is the IUPAC name of benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate?
The IUPAC name of benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate (CID 174501629) is benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate.
What is the SMILES notation for benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate?
The canonical SMILES for benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate is Cc1nn(-c2ccc(C(N)=O)c(N3CCC(OC(=O)CN)CC3)c2)c2c1C(=O)CC(C)(C)C2.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate?
The InChIKey is SLHJYCAYQUHENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4.C7H7NO/c1-14-22-19(11-24(2,3)12-20(22)30)29(27-14)15-4-5-17(23(26)32)18(10-15)28-8-6-16(7-9-28)33-21(31)13-25;8-7(9)6-4-2-1-3-5-6/h4-5,10,16H,6-9,11-13,25H2,1-3H3,(H2,26,32);1-5H,(H2,8,9).
What are the key properties of benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate?
benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate has a molecular weight of 574.68 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate is sourced from PubChem (CID 174501629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).