tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate

C27H33ClN4O5 — CID 91254632

About tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate (PubChem CID 91254632) has the molecular formula C27H33ClN4O5 and a molecular weight of 529.04 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate
• PubChem CID: 91254632
• Molecular Formula: C27H33ClN4O5
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.21
• IUPAC Name: tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate
• SMILES: CC1=NC(C)=C(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(Cl)c2)C1C(=O)OCCC#N
• InChI: InChI=1S/C27H33ClN4O5/c1-17-21(24(33)31-11-13-32(14-12-31)26(35)37-27(3,4)5)23(19-8-6-9-20(28)16-19)22(18(2)30-17)25(34)36-15-7-10-29/h6,8-9,16,22-23H,7,11-15H2,1-5H3
• InChIKey: IQBRPNIDRVJIQL-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 112.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate (CID 91254632) is tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate is CC1=NC(C)=C(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(Cl)c2)C1C(=O)OCCC#N.

What is the InChIKey of tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate?

The InChIKey is IQBRPNIDRVJIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O5/c1-17-21(24(33)31-11-13-32(14-12-31)26(35)37-27(3,4)5)23(19-8-6-9-20(28)16-19)22(18(2)30-17)25(34)36-15-7-10-29/h6,8-9,16,22-23H,7,11-15H2,1-5H3.

What are the key properties of tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 529.04 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 91254632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).