(1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

C28H32N4O4 — CID 40737780

IUPAC(1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1cn(C)nc1C
InChIInChI=1S/C28H32N4O4/c1-16-10-6-8-12-20(16)29-26(34)24-22(33)14-28(4,36)25(23(24)19-15-32(5)31-18(19)3)27(35)30-21-13-9-7-11-17(21)2/h6-13,15,23-25,36H,14H2,1-5H3,(H,29,34)(H,30,35)/t23-,24+,25-,28+/m1/s1
InChIKeyRPURMIQNMRGKHW-JHXDXHAQSA-N
MW488.59 g/mol
LogP3.66
Rot. Bonds5

About (1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

(1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 40737780) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID40737780
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name(1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1cn(C)nc1C
InChIInChI=1S/C28H32N4O4/c1-16-10-6-8-12-20(16)29-26(34)24-22(33)14-28(4,36)25(23(24)19-15-32(5)31-18(19)3)27(35)30-21-13-9-7-11-17(21)2/h6-13,15,23-25,36H,14H2,1-5H3,(H,29,34)(H,30,35)/t23-,24+,25-,28+/m1/s1
InChIKeyRPURMIQNMRGKHW-JHXDXHAQSA-N
XLogP3.66
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.66
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 (1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of (1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (CID 40737780) is (1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for (1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for (1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccccc1NC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1cn(C)nc1C.
What is the InChIKey of (1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is RPURMIQNMRGKHW-JHXDXHAQSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-16-10-6-8-12-20(16)29-26(34)24-22(33)14-28(4,36)25(23(24)19-15-32(5)31-18(19)3)27(35)30-21-13-9-7-11-17(21)2/h6-13,15,23-25,36H,14H2,1-5H3,(H,29,34)(H,30,35)/t23-,24+,25-,28+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
(1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 488.59 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 40737780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).