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

C27H39ClN4O3S — CID 157167410

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

propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane (PubChem CID 157167410) has the molecular formula C27H39ClN4O3S and a molecular weight of 535.15 g/mol. Its IUPAC name is propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane.

Molecular Properties

• Compound Name: propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
• PubChem CID: 157167410
• Molecular Formula: C27H39ClN4O3S
• Molecular Weight: 535.15 g/mol
• Exact Mass: 534.24
• IUPAC Name: propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane
• SMILES: CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CCN(C)C)CC4)[C@@H](C)C1.S
• InChI: InChI=1S/C27H37ClN4O3.H2S/c1-5-14-35-27(34)31-12-13-32(18(2)17-31)26(33)20-7-9-22-24(16-20)29-23-15-19(10-11-30(3)4)6-8-21(23)25(22)28;/h7,9,16,18-19H,5-6,8,10-15,17H2,1-4H3;1H2/t18-,19?;/m0./s1
• InChIKey: ANBNZHWNHBCMBQ-HMEPSURWSA-N
• XLogP: 4.75
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.15
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane (CID 157167410) is propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane.

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

The canonical SMILES for propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CCN(C)C)CC4)[C@@H](C)C1.S.

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

The InChIKey is ANBNZHWNHBCMBQ-HMEPSURWSA-N. The full InChI is InChI=1S/C27H37ClN4O3.H2S/c1-5-14-35-27(34)31-12-13-32(18(2)17-31)26(33)20-7-9-22-24(16-20)29-23-15-19(10-11-30(3)4)6-8-21(23)25(22)28;/h7,9,16,18-19H,5-6,8,10-15,17H2,1-4H3;1H2/t18-,19?;/m0./s1.

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

propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane has a molecular weight of 535.15 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (3S)-4-[9-chloro-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydroacridine-3-carbonyl]-3-methylpiperazine-1-carboxylate;sulfane is sourced from PubChem (CID 157167410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).