(3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one

C42H42N6O4 — CID 155051501

IUPAC(3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one
SMILESO=C1NCC/C1=C/C1CN(c2ccccc2)CCN1c1cccc(Oc2cccc(Cc3ncn(Cc4cccc(O)c4)c3C3CCNC3=O)c2)c1
InChIInChI=1S/C42H42N6O4/c49-35-12-4-8-30(21-35)26-47-28-45-39(40(47)38-16-18-44-42(38)51)23-29-7-5-13-36(22-29)52-37-14-6-11-33(25-37)48-20-19-46(32-9-2-1-3-10-32)27-34(48)24-31-15-17-43-41(31)50/h1-14,21-22,24-25,28,34,38,49H,15-20,23,26-27H2,(H,43,50)(H,44,51)/b31-24-
InChIKeyZCRUYHGUHPQDLK-QLTSDVKISA-N
MW694.84 g/mol
LogP5.77
Rot. Bonds10

About (3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one

(3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one (PubChem CID 155051501) has the molecular formula C42H42N6O4 and a molecular weight of 694.84 g/mol. Its IUPAC name is (3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one
PubChem CID155051501
Molecular FormulaC42H42N6O4
Molecular Weight694.84 g/mol
Exact Mass694.33
IUPAC Name(3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one
SMILESO=C1NCC/C1=C/C1CN(c2ccccc2)CCN1c1cccc(Oc2cccc(Cc3ncn(Cc4cccc(O)c4)c3C3CCNC3=O)c2)c1
InChIInChI=1S/C42H42N6O4/c49-35-12-4-8-30(21-35)26-47-28-45-39(40(47)38-16-18-44-42(38)51)23-29-7-5-13-36(22-29)52-37-14-6-11-33(25-37)48-20-19-46(32-9-2-1-3-10-32)27-34(48)24-31-15-17-43-41(31)50/h1-14,21-22,24-25,28,34,38,49H,15-20,23,26-27H2,(H,43,50)(H,44,51)/b31-24-
InChIKeyZCRUYHGUHPQDLK-QLTSDVKISA-N
XLogP5.77
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one?
The IUPAC name of (3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one (CID 155051501) is (3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one?
The canonical SMILES for (3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one is O=C1NCC/C1=C/C1CN(c2ccccc2)CCN1c1cccc(Oc2cccc(Cc3ncn(Cc4cccc(O)c4)c3C3CCNC3=O)c2)c1.
What is the InChIKey of (3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one?
The InChIKey is ZCRUYHGUHPQDLK-QLTSDVKISA-N. The full InChI is InChI=1S/C42H42N6O4/c49-35-12-4-8-30(21-35)26-47-28-45-39(40(47)38-16-18-44-42(38)51)23-29-7-5-13-36(22-29)52-37-14-6-11-33(25-37)48-20-19-46(32-9-2-1-3-10-32)27-34(48)24-31-15-17-43-41(31)50/h1-14,21-22,24-25,28,34,38,49H,15-20,23,26-27H2,(H,43,50)(H,44,51)/b31-24-.
What are the key properties of (3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one?
(3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one has a molecular weight of 694.84 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-[3-[3-[[1-[(3-hydroxyphenyl)methyl]-5-(2-oxopyrrolidin-3-yl)imidazol-4-yl]methyl]phenoxy]phenyl]-4-phenylpiperazin-2-yl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 155051501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).