methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate

C30H39N3O3 — CID 150285974

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 150285974) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 150285974
• Molecular Formula: C30H39N3O3
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.30
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(C[C@@H]2CCN(c3ccc(N(C)C)cc3)C2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C30H39N3O3/c1-31(2)26-13-15-27(16-14-26)32-19-18-24(21-32)22-33(30(35)25-9-5-4-6-10-25)28-11-7-8-23(20-28)12-17-29(34)36-3/h7-8,11-17,20,24-25H,4-6,9-10,18-19,21-22H2,1-3H3/b17-12+/t24-/m1/s1
• InChIKey: GGOWBXVEEYBPDT-SKELBMGJSA-N
• XLogP: 5.38
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate (CID 150285974) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(C[C@@H]2CCN(c3ccc(N(C)C)cc3)C2)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is GGOWBXVEEYBPDT-SKELBMGJSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-31(2)26-13-15-27(16-14-26)32-19-18-24(21-32)22-33(30(35)25-9-5-4-6-10-25)28-11-7-8-23(20-28)12-17-29(34)36-3/h7-8,11-17,20,24-25H,4-6,9-10,18-19,21-22H2,1-3H3/b17-12+/t24-/m1/s1.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 489.66 g/mol, XLogP of 5.38, 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-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 150285974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).