5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C27H32N4O6S — CID 10347255

About 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10347255) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10347255
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CCCN(Cc3cccs3)C2)=C(N)N1
• InChI: InChI=1S/C27H32N4O6S/c1-16(2)36-26(32)22-17(3)29-25(28)24(23(22)18-7-4-8-19(13-18)31(34)35)27(33)37-20-9-5-11-30(14-20)15-21-10-6-12-38-21/h4,6-8,10,12-13,16,20,23,29H,5,9,11,14-15,28H2,1-3H3
• InChIKey: XZZOCAMHVQMMGX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 137.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10347255) is 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CCCN(Cc3cccs3)C2)=C(N)N1.

What is the InChIKey of 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is XZZOCAMHVQMMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-16(2)36-26(32)22-17(3)29-25(28)24(23(22)18-7-4-8-19(13-18)31(34)35)27(33)37-20-9-5-11-30(14-20)15-21-10-6-12-38-21/h4,6-8,10,12-13,16,20,23,29H,5,9,11,14-15,28H2,1-3H3.

What are the key properties of 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 540.64 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-propan-2-yl 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10347255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).