(2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C26H44N4O4 — CID 140684563

About (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

(2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684563) has the molecular formula C26H44N4O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
• PubChem CID: 140684563
• Molecular Formula: C26H44N4O4
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.34
• IUPAC Name: (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
• SMILES: COC1CC(C)CCC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CNN(C4CC4)C3)CC21
• InChI: InChI=1S/C26H44N4O4/c1-16-5-10-24(25(11-16)33-4)34-26(32)28-14-17(2)30(18(3)31)22-9-6-19(12-23(22)28)20-13-27-29(15-20)21-7-8-21/h16-17,19-25,27H,5-15H2,1-4H3/t16?,17-,19?,20?,22?,23?,24?,25?/m0/s1
• InChIKey: XLXDXZQYTFBHNW-XQJSISEQSA-N
• XLogP: 3.02
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

The IUPAC name of (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684563) is (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

What is the SMILES notation for (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

The canonical SMILES for (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is COC1CC(C)CCC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CNN(C4CC4)C3)CC21.

What is the InChIKey of (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

The InChIKey is XLXDXZQYTFBHNW-XQJSISEQSA-N. The full InChI is InChI=1S/C26H44N4O4/c1-16-5-10-24(25(11-16)33-4)34-26(32)28-14-17(2)30(18(3)31)22-9-6-19(12-23(22)28)20-13-27-29(15-20)21-7-8-21/h16-17,19-25,27H,5-15H2,1-4H3/t16?,17-,19?,20?,22?,23?,24?,25?/m0/s1.

What are the key properties of (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

(2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 476.66 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-4-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).