(1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide

C29H34N4O4 — CID 51699696

IUPAC(1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1c(C)nn(C)c1C
InChIInChI=1S/C29H34N4O4/c1-16-11-7-9-13-20(16)30-27(35)24-22(34)15-29(5,37)26(25(24)23-18(3)32-33(6)19(23)4)28(36)31-21-14-10-8-12-17(21)2/h7-14,24-26,37H,15H2,1-6H3,(H,30,35)(H,31,36)/t24-,25-,26-,29+/m1/s1
InChIKeyCRZOLSVNWPMZBE-AQWTWLKTSA-N
MW502.62 g/mol
LogP3.97
Rot. Bonds5

About (1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide

(1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide (PubChem CID 51699696) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide
PubChem CID51699696
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name(1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1c(C)nn(C)c1C
InChIInChI=1S/C29H34N4O4/c1-16-11-7-9-13-20(16)30-27(35)24-22(34)15-29(5,37)26(25(24)23-18(3)32-33(6)19(23)4)28(36)31-21-14-10-8-12-17(21)2/h7-14,24-26,37H,15H2,1-6H3,(H,30,35)(H,31,36)/t24-,25-,26-,29+/m1/s1
InChIKeyCRZOLSVNWPMZBE-AQWTWLKTSA-N
XLogP3.97
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide?
The IUPAC name of (1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide (CID 51699696) is (1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide.
What is the SMILES notation for (1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide?
The canonical SMILES for (1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide is Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1c(C)nn(C)c1C.
What is the InChIKey of (1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide?
The InChIKey is CRZOLSVNWPMZBE-AQWTWLKTSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-16-11-7-9-13-20(16)30-27(35)24-22(34)15-29(5,37)26(25(24)23-18(3)32-33(6)19(23)4)28(36)31-21-14-10-8-12-17(21)2/h7-14,24-26,37H,15H2,1-6H3,(H,30,35)(H,31,36)/t24-,25-,26-,29+/m1/s1.
What are the key properties of (1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide?
(1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide has a molecular weight of 502.62 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 51699696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).