propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane

C26H37ClN4O3S — CID 158995039

About propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane

propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane (PubChem CID 158995039) has the molecular formula C26H37ClN4O3S and a molecular weight of 521.13 g/mol. Its IUPAC name is propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane.

Molecular Properties

• Compound Name: propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane
• PubChem CID: 158995039
• Molecular Formula: C26H37ClN4O3S
• Molecular Weight: 521.13 g/mol
• Exact Mass: 520.23
• IUPAC Name: propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane
• SMILES: CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CCNC)CC4)C[C@@H]1C.S
• InChI: InChI=1S/C26H35ClN4O3.H2S/c1-4-13-34-26(33)31-12-11-30(16-17(31)2)25(32)19-6-8-21-23(15-19)29-22-14-18(9-10-28-3)5-7-20(22)24(21)27;/h6,8,15,17-18,28H,4-5,7,9-14,16H2,1-3H3;1H2/t17-,18?;/m0./s1
• InChIKey: JQQFPCPYLGPTMU-OQICONIUSA-N
• XLogP: 4.41
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.13
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane?

The IUPAC name of propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane (CID 158995039) is propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane.

What is the SMILES notation for propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane?

The canonical SMILES for propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CCNC)CC4)C[C@@H]1C.S.

What is the InChIKey of propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane?

The InChIKey is JQQFPCPYLGPTMU-OQICONIUSA-N. The full InChI is InChI=1S/C26H35ClN4O3.H2S/c1-4-13-34-26(33)31-12-11-30(16-17(31)2)25(32)19-6-8-21-23(15-19)29-22-14-18(9-10-28-3)5-7-20(22)24(21)27;/h6,8,15,17-18,28H,4-5,7,9-14,16H2,1-3H3;1H2/t17-,18?;/m0./s1.

What are the key properties of propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane?

propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane has a molecular weight of 521.13 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-4-[9-chloro-6-[2-(methylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate;sulfane is sourced from PubChem (CID 158995039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).