propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate

C29H33ClN4O3 — CID 129028877

About propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate

propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 129028877) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 129028877
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate
• SMILES: CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(c2ncccc2C)CC4)CC1C
• InChI: InChI=1S/C29H33ClN4O3/c1-4-14-37-29(36)34-13-12-33(17-19(34)3)28(35)21-8-10-23-25(16-21)32-24-15-20(7-9-22(24)26(23)30)27-18(2)6-5-11-31-27/h5-6,8,10-11,16,19-20H,4,7,9,12-15,17H2,1-3H3
• InChIKey: JYYYJRZHVOQRBK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate (CID 129028877) is propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate.

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

The canonical SMILES for propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(c2ncccc2C)CC4)CC1C.

What is the InChIKey of propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is JYYYJRZHVOQRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-4-14-37-29(36)34-13-12-33(17-19(34)3)28(35)21-8-10-23-25(16-21)32-24-15-20(7-9-22(24)26(23)30)27-18(2)6-5-11-31-27/h5-6,8,10-11,16,19-20H,4,7,9,12-15,17H2,1-3H3.

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

propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 521.06 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[9-chloro-6-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydroacridine-3-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129028877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).