methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 154683933) has the molecular formula C34H44N2O3 and a molecular weight of 528.74 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name	methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID	154683933
Molecular Formula	C34H44N2O3
Molecular Weight	528.74 g/mol
Exact Mass	528.34
IUPAC Name	methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
SMILES	COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(N(C)C)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChI	InChI=1S/C34H44N2O3/c1-35(2)29-15-13-28(14-16-29)34-21-18-33(19-22-34,20-23-34)25-36(32(38)27-9-5-4-6-10-27)30-11-7-8-26(24-30)12-17-31(37)39-3/h7-8,11-17,24,27H,4-6,9-10,18-23,25H2,1-3H3/b17-12+
InChIKey	BSTCSVVVYCMKAR-SFQUDFHCSA-N
XLogP	7.14
TPSA	49.85 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate (CID 154683933) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(N(C)C)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is BSTCSVVVYCMKAR-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H44N2O3/c1-35(2)29-15-13-28(14-16-29)34-21-18-33(19-22-34,20-23-34)25-36(32(38)27-9-5-4-6-10-27)30-11-7-8-26(24-30)12-17-31(37)39-3/h7-8,11-17,24,27H,4-6,9-10,18-23,25H2,1-3H3/b17-12+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 528.74 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 154683933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).