methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate

C40H47N5O5 — CID 155545971

IUPACmethyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(Cc6ccc(/C=C/C(=O)OC)cc6)CC5)CC4)cc3)oc2c1
InChIInChI=1S/C40H47N5O5/c1-4-43(5-2)35-16-13-33-26-37(50-36(33)27-35)40(48)32-11-14-34(15-12-32)44-22-24-45(25-23-44)38(46)29-42-20-18-41(19-21-42)28-31-8-6-30(7-9-31)10-17-39(47)49-3/h6-17,26-27H,4-5,18-25,28-29H2,1-3H3/b17-10+
InChIKeyIGKMDQYNBZGVQM-LICLKQGHSA-N
MW677.85 g/mol
LogP5.16
Rot. Bonds12

About methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 155545971) has the molecular formula C40H47N5O5 and a molecular weight of 677.85 g/mol. Its IUPAC name is methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID155545971
Molecular FormulaC40H47N5O5
Molecular Weight677.85 g/mol
Exact Mass677.36
IUPAC Namemethyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(Cc6ccc(/C=C/C(=O)OC)cc6)CC5)CC4)cc3)oc2c1
InChIInChI=1S/C40H47N5O5/c1-4-43(5-2)35-16-13-33-26-37(50-36(33)27-35)40(48)32-11-14-34(15-12-32)44-22-24-45(25-23-44)38(46)29-42-20-18-41(19-21-42)28-31-8-6-30(7-9-31)10-17-39(47)49-3/h6-17,26-27H,4-5,18-25,28-29H2,1-3H3/b17-10+
InChIKeyIGKMDQYNBZGVQM-LICLKQGHSA-N
XLogP5.16
TPSA89.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate (CID 155545971) is methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate is CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(Cc6ccc(/C=C/C(=O)OC)cc6)CC5)CC4)cc3)oc2c1.
What is the InChIKey of methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is IGKMDQYNBZGVQM-LICLKQGHSA-N. The full InChI is InChI=1S/C40H47N5O5/c1-4-43(5-2)35-16-13-33-26-37(50-36(33)27-35)40(48)32-11-14-34(15-12-32)44-22-24-45(25-23-44)38(46)29-42-20-18-41(19-21-42)28-31-8-6-30(7-9-31)10-17-39(47)49-3/h6-17,26-27H,4-5,18-25,28-29H2,1-3H3/b17-10+.
What are the key properties of methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 677.85 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[4-[2-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 155545971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).