ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate

C36H43N5O3 — CID 66914821

About ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate

ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate (PubChem CID 66914821) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate
• PubChem CID: 66914821
• Molecular Formula: C36H43N5O3
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.34
• IUPAC Name: ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate
• SMILES: CCOC(=O)n1c(C)cc(-c2ccccc2)c1C1(N)OCCCC1c1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1
• InChI: InChI=1S/C36H43N5O3/c1-5-43-35(42)41-27(4)24-31(28-10-7-6-8-11-28)34(41)36(37)32(12-9-21-44-36)29-13-15-30(16-14-29)39-17-19-40(20-18-39)33-23-25(2)22-26(3)38-33/h6-8,10-11,13-16,22-24,32H,5,9,12,17-21,37H2,1-4H3
• InChIKey: CWPHOEIHXSOFAN-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate?

The IUPAC name of ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate (CID 66914821) is ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate.

What is the SMILES notation for ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate?

The canonical SMILES for ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate is CCOC(=O)n1c(C)cc(-c2ccccc2)c1C1(N)OCCCC1c1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1.

What is the InChIKey of ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate?

The InChIKey is CWPHOEIHXSOFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-5-43-35(42)41-27(4)24-31(28-10-7-6-8-11-28)34(41)36(37)32(12-9-21-44-36)29-13-15-30(16-14-29)39-17-19-40(20-18-39)33-23-25(2)22-26(3)38-33/h6-8,10-11,13-16,22-24,32H,5,9,12,17-21,37H2,1-4H3.

What are the key properties of ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate?

ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate has a molecular weight of 593.77 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-amino-3-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]oxan-2-yl]-5-methyl-3-phenylpyrrole-1-carboxylate is sourced from PubChem (CID 66914821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).