(5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H25N3O4 — CID 1285351

IUPAC(5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(OC(C)C)ccc1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1
InChIInChI=1S/C26H25N3O4/c1-16(2)33-20-8-9-21(17(3)12-20)24(30)22-23(19-7-5-11-28-14-19)29(26(32)25(22)31)15-18-6-4-10-27-13-18/h4-14,16,23,30H,15H2,1-3H3/t23-/m0/s1
InChIKeyYJPYTHLOLBTEHK-QHCPKHFHSA-N
MW443.50 g/mol
LogP4.19
Rot. Bonds6

About (5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1285351) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID1285351
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(OC(C)C)ccc1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1
InChIInChI=1S/C26H25N3O4/c1-16(2)33-20-8-9-21(17(3)12-20)24(30)22-23(19-7-5-11-28-14-19)29(26(32)25(22)31)15-18-6-4-10-27-13-18/h4-14,16,23,30H,15H2,1-3H3/t23-/m0/s1
InChIKeyYJPYTHLOLBTEHK-QHCPKHFHSA-N
XLogP4.19
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40928273
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98378128
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98347809
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 7182841
4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3754651
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6160380
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6138917
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1324351
(5R)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41043120
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6070650
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592155
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98286931

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1285351) is (5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(OC(C)C)ccc1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1.
What is the InChIKey of (5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is YJPYTHLOLBTEHK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16(2)33-20-8-9-21(17(3)12-20)24(30)22-23(19-7-5-11-28-14-19)29(26(32)25(22)31)15-18-6-4-10-27-13-18/h4-14,16,23,30H,15H2,1-3H3/t23-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1285351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).