N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

C24H37N3O4 — CID 98467376

About N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (PubChem CID 98467376) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• PubChem CID: 98467376
• Molecular Formula: C24H37N3O4
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.28
• IUPAC Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• SMILES: C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1
• InChI: InChI=1S/C24H37N3O4/c1-15-4-3-5-19(16(15)2)26-24(30)18-8-6-17(7-9-18)14-25-20-21(23(29)22(20)28)27-10-12-31-13-11-27/h15-19,25H,3-14H2,1-2H3,(H,26,30)/t15-,16+,17?,18?,19+/m1/s1
• InChIKey: OKIKPIGAYCQQQO-JLBOEEDFSA-N
• XLogP: 2.28
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (CID 98467376) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1.

What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The InChIKey is OKIKPIGAYCQQQO-JLBOEEDFSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-15-4-3-5-19(16(15)2)26-24(30)18-8-6-17(7-9-18)14-25-20-21(23(29)22(20)28)27-10-12-31-13-11-27/h15-19,25H,3-14H2,1-2H3,(H,26,30)/t15-,16+,17?,18?,19+/m1/s1.

What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 98467376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).