[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C28H30N2O4 — CID 98416291

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98416291) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 98416291
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2
• InChI: InChI=1S/C28H30N2O4/c1-18-8-2-4-13-23(18)29-25(31)17-34-28(32)26-21-11-3-5-14-24(21)30-27-19(9-6-12-22(26)27)16-20-10-7-15-33-20/h3,5,7,10-11,14-16,18,23H,2,4,6,8-9,12-13,17H2,1H3,(H,29,31)/b19-16-/t18-,23+/m0/s1
• InChIKey: UXWDHXJPWLTRDR-SXZCNJETSA-N
• XLogP: 5.56
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 98416291) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2.

What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is UXWDHXJPWLTRDR-SXZCNJETSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-18-8-2-4-13-23(18)29-25(31)17-34-28(32)26-21-11-3-5-14-24(21)30-27-19(9-6-12-22(26)27)16-20-10-7-15-33-20/h3,5,7,10-11,14-16,18,23H,2,4,6,8-9,12-13,17H2,1H3,(H,29,31)/b19-16-/t18-,23+/m0/s1.

What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98416291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).