(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide

C26H29BrN4O6 — CID 126260914

IUPAC(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C26H29BrN4O6/c1-2-36-23-13-18(3-8-22(23)37-17-25(33)30-9-11-35-12-10-30)15-28-29-26(34)19-14-24(32)31(16-19)21-6-4-20(27)5-7-21/h3-8,13,15,19H,2,9-12,14,16-17H2,1H3,(H,29,34)/b28-15-/t19-/m0/s1
InChIKeyJGGWLWLUVLYYHN-RYUOLSIBSA-N
MW573.44 g/mol
LogP2.59
Rot. Bonds9

About (3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126260914) has the molecular formula C26H29BrN4O6 and a molecular weight of 573.44 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
PubChem CID126260914
Molecular FormulaC26H29BrN4O6
Molecular Weight573.44 g/mol
Exact Mass572.13
IUPAC Name(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C26H29BrN4O6/c1-2-36-23-13-18(3-8-22(23)37-17-25(33)30-9-11-35-12-10-30)15-28-29-26(34)19-14-24(32)31(16-19)21-6-4-20(27)5-7-21/h3-8,13,15,19H,2,9-12,14,16-17H2,1H3,(H,29,34)/b28-15-/t19-/m0/s1
InChIKeyJGGWLWLUVLYYHN-RYUOLSIBSA-N
XLogP2.59
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126020485
(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 39869217
(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126269211
N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126018159
(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126164758
(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126259756
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 91689789
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2856268
(3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126268061
(3S)-1-(4-chlorophenyl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126267755
(3R)-1-(4-fluorophenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126277703
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide
CID 126168992

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide (CID 126260914) is (3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide is CCOc1cc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JGGWLWLUVLYYHN-RYUOLSIBSA-N. The full InChI is InChI=1S/C26H29BrN4O6/c1-2-36-23-13-18(3-8-22(23)37-17-25(33)30-9-11-35-12-10-30)15-28-29-26(34)19-14-24(32)31(16-19)21-6-4-20(27)5-7-21/h3-8,13,15,19H,2,9-12,14,16-17H2,1H3,(H,29,34)/b28-15-/t19-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 573.44 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126260914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).