(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C29H31N3O4 — CID 1162301

IUPAC(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cc(OCc2ccccc2)ccc1C(O)=C1C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1
InChIInChI=1S/C29H31N3O4/c1-20-18-23(36-19-21-8-5-4-6-9-21)10-11-24(20)27(33)25-26(22-12-14-30-15-13-22)32(29(35)28(25)34)17-7-16-31(2)3/h4-6,8-15,18,26,33H,7,16-17,19H2,1-3H3/t26-/m0/s1
InChIKeyHOQCPQYXLVLBDF-SANMLTNESA-N
MW485.58 g/mol
LogP4.34
Rot. Bonds9

About (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 1162301) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID1162301
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cc(OCc2ccccc2)ccc1C(O)=C1C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1
InChIInChI=1S/C29H31N3O4/c1-20-18-23(36-19-21-8-5-4-6-9-21)10-11-24(20)27(33)25-26(22-12-14-30-15-13-22)32(29(35)28(25)34)17-7-16-31(2)3/h4-6,8-15,18,26,33H,7,16-17,19H2,1-3H3/t26-/m0/s1
InChIKeyHOQCPQYXLVLBDF-SANMLTNESA-N
XLogP4.34
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.34
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

(4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98317008
(5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 27558996
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98377507
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40909886
(4E,5S)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98321454
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1169168
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 98324481
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98377417
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98319481
1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3903585
1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3851153
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98321895

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 1162301) is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1cc(OCc2ccccc2)ccc1C(O)=C1C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1.
What is the InChIKey of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is HOQCPQYXLVLBDF-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20-18-23(36-19-21-8-5-4-6-9-21)10-11-24(20)27(33)25-26(22-12-14-30-15-13-22)32(29(35)28(25)34)17-7-16-31(2)3/h4-6,8-15,18,26,33H,7,16-17,19H2,1-3H3/t26-/m0/s1.
What are the key properties of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1162301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).