3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H41ClN2O4 — CID 67922965

About 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67922965) has the molecular formula C30H41ClN2O4 and a molecular weight of 529.12 g/mol. Its IUPAC name is 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67922965
• Molecular Formula: C30H41ClN2O4
• Molecular Weight: 529.12 g/mol
• Exact Mass: 528.28
• IUPAC Name: 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(CCCCCCCN)=C(C(=O)OCC(C2CC2)C2CC2)[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C30H41ClN2O4/c1-19-26(29(34)36-2)27(22-10-7-8-11-24(22)31)28(25(33-19)12-6-4-3-5-9-17-32)30(35)37-18-23(20-13-14-20)21-15-16-21/h7-8,10-11,20-21,23,27,33H,3-6,9,12-18,32H2,1-2H3/t27-/m0/s1
• InChIKey: KZASBDWSJCFXAX-MHZLTWQESA-N
• XLogP: 6.01
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.12
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67922965) is 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(CCCCCCCN)=C(C(=O)OCC(C2CC2)C2CC2)[C@H]1c1ccccc1Cl.

What is the InChIKey of 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KZASBDWSJCFXAX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H41ClN2O4/c1-19-26(29(34)36-2)27(22-10-7-8-11-24(22)31)28(25(33-19)12-6-4-3-5-9-17-32)30(35)37-18-23(20-13-14-20)21-15-16-21/h7-8,10-11,20-21,23,27,33H,3-6,9,12-18,32H2,1-2H3/t27-/m0/s1.

What are the key properties of 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 529.12 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67922965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).