N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide

C34H36N4O3 — CID 58117239

About N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide

N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide (PubChem CID 58117239) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
• PubChem CID: 58117239
• Molecular Formula: C34H36N4O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.28
• IUPAC Name: N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
• SMILES: C[C@@H]1CN(Cc2ccc3c(c2)C=C(C2=CC(NC(=O)c4cnn([C@@H](C)c5ccccc5)c4)=CCC2=O)C3)C[C@H](C)O1
• InChI: InChI=1S/C34H36N4O3/c1-22-18-37(19-23(2)41-22)20-25-9-10-27-14-29(15-28(27)13-25)32-16-31(11-12-33(32)39)36-34(40)30-17-35-38(21-30)24(3)26-7-5-4-6-8-26/h4-11,13,15-17,21-24H,12,14,18-20H2,1-3H3,(H,36,40)/t22-,23+,24-/m0/s1
• InChIKey: JGXJSHKUNFXNDQ-VXNXHJTFSA-N
• XLogP: 5.25
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide?

The IUPAC name of N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide (CID 58117239) is N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide is C[C@@H]1CN(Cc2ccc3c(c2)C=C(C2=CC(NC(=O)c4cnn([C@@H](C)c5ccccc5)c4)=CCC2=O)C3)C[C@H](C)O1.

What is the InChIKey of N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide?

The InChIKey is JGXJSHKUNFXNDQ-VXNXHJTFSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-22-18-37(19-23(2)41-22)20-25-9-10-27-14-29(15-28(27)13-25)32-16-31(11-12-33(32)39)36-34(40)30-17-35-38(21-30)24(3)26-7-5-4-6-8-26/h4-11,13,15-17,21-24H,12,14,18-20H2,1-3H3,(H,36,40)/t22-,23+,24-/m0/s1.

What are the key properties of N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide?

N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(1S)-1-phenylethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58117239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).