2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid

C27H34N4O6 — CID 66952820

IUPAC2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid
SMILESCC(=O)OC(C(=O)O)C1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1
InChIInChI=1S/C27H34N4O6/c1-14-23-21(12-27(3,4)13-22(23)33)31(30-14)18-9-10-19(25(28)34)20(11-18)29-17-7-5-16(6-8-17)24(26(35)36)37-15(2)32/h9-11,16-17,24,29H,5-8,12-13H2,1-4H3,(H2,28,34)(H,35,36)
InChIKeyNRBHSGRHGAZXCX-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.42
Rot. Bonds7

About 2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid

2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid (PubChem CID 66952820) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid
PubChem CID66952820
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid
SMILESCC(=O)OC(C(=O)O)C1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1
InChIInChI=1S/C27H34N4O6/c1-14-23-21(12-27(3,4)13-22(23)33)31(30-14)18-9-10-19(25(28)34)20(11-18)29-17-7-5-16(6-8-17)24(26(35)36)37-15(2)32/h9-11,16-17,24,29H,5-8,12-13H2,1-4H3,(H2,28,34)(H,35,36)
InChIKeyNRBHSGRHGAZXCX-UHFFFAOYSA-N
XLogP3.42
TPSA153.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid?
The IUPAC name of 2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid (CID 66952820) is 2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid?
The canonical SMILES for 2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid is CC(=O)OC(C(=O)O)C1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1.
What is the InChIKey of 2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid?
The InChIKey is NRBHSGRHGAZXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-14-23-21(12-27(3,4)13-22(23)33)31(30-14)18-9-10-19(25(28)34)20(11-18)29-17-7-5-16(6-8-17)24(26(35)36)37-15(2)32/h9-11,16-17,24,29H,5-8,12-13H2,1-4H3,(H2,28,34)(H,35,36).
What are the key properties of 2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid?
2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid has a molecular weight of 510.59 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid is sourced from PubChem (CID 66952820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).