methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate

C32H43N3O3 — CID 126716435

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate (PubChem CID 126716435) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate
• PubChem CID: 126716435
• Molecular Formula: C32H43N3O3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cc(C)cc(N(CC2CCC(c3ccc(N(C)C)nc3)CC2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C32H43N3O3/c1-23-18-25(12-17-31(36)38-4)20-29(19-23)35(32(37)27-8-6-5-7-9-27)22-24-10-13-26(14-11-24)28-15-16-30(33-21-28)34(2)3/h12,15-21,24,26-27H,5-11,13-14,22H2,1-4H3/b17-12+
• InChIKey: MOXOYELRJOPVQD-SFQUDFHCSA-N
• XLogP: 6.53
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate (CID 126716435) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate is COC(=O)/C=C/c1cc(C)cc(N(CC2CCC(c3ccc(N(C)C)nc3)CC2)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate?

The InChIKey is MOXOYELRJOPVQD-SFQUDFHCSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-23-18-25(12-17-31(36)38-4)20-29(19-23)35(32(37)27-8-6-5-7-9-27)22-24-10-13-26(14-11-24)28-15-16-30(33-21-28)34(2)3/h12,15-21,24,26-27H,5-11,13-14,22H2,1-4H3/b17-12+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate has a molecular weight of 517.71 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]amino]-5-methylphenyl]prop-2-enoate is sourced from PubChem (CID 126716435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).