methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H29N3O4 — CID 8591025

About methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8591025) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 8591025
• Molecular Formula: C24H29N3O4
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.22
• IUPAC Name: methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COC(=O)[C@H]1Cc2ccccc2CN1CC(=O)N1CCN(c2ccc(OC)cc2)CC1
• InChI: InChI=1S/C24H29N3O4/c1-30-21-9-7-20(8-10-21)25-11-13-26(14-12-25)23(28)17-27-16-19-6-4-3-5-18(19)15-22(27)24(29)31-2/h3-10,22H,11-17H2,1-2H3/t22-/m1/s1
• InChIKey: YAAILUYCIOJLMB-JOCHJYFZSA-N
• XLogP: 1.94
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8591025) is methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1CC(=O)N1CCN(c2ccc(OC)cc2)CC1.

What is the InChIKey of methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is YAAILUYCIOJLMB-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-30-21-9-7-20(8-10-21)25-11-13-26(14-12-25)23(28)17-27-16-19-6-4-3-5-18(19)15-22(27)24(29)31-2/h3-10,22H,11-17H2,1-2H3/t22-/m1/s1.

What are the key properties of methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8591025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).