(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C27H28N2O5 — CID 28836436

IUPAC(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1[C@@H]1C(=C(O)c2ccc3ccccc3c2O)C(=O)C(=O)N1CCCN(C)C
InChIInChI=1S/C27H28N2O5/c1-28(2)15-8-16-29-23(19-11-6-7-12-21(19)34-3)22(26(32)27(29)33)25(31)20-14-13-17-9-4-5-10-18(17)24(20)30/h4-7,9-14,23,30-31H,8,15-16H2,1-3H3/t23-/m1/s1
InChIKeyLXESQWSAGZIKBG-HSZRJFAPSA-N
MW460.53 g/mol
LogP3.93
Rot. Bonds7

About (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28836436) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID28836436
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1[C@@H]1C(=C(O)c2ccc3ccccc3c2O)C(=O)C(=O)N1CCCN(C)C
InChIInChI=1S/C27H28N2O5/c1-28(2)15-8-16-29-23(19-11-6-7-12-21(19)34-3)22(26(32)27(29)33)25(31)20-14-13-17-9-4-5-10-18(17)24(20)30/h4-7,9-14,23,30-31H,8,15-16H2,1-3H3/t23-/m1/s1
InChIKeyLXESQWSAGZIKBG-HSZRJFAPSA-N
XLogP3.93
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
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

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 28836481
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 42956181
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5447911
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456234
(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456233
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651939
(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161368
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651961
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614676
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98354437
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 4157921
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 18828450

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 28836436) is (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1[C@@H]1C(=C(O)c2ccc3ccccc3c2O)C(=O)C(=O)N1CCCN(C)C.
What is the InChIKey of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LXESQWSAGZIKBG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-28(2)15-8-16-29-23(19-11-6-7-12-21(19)34-3)22(26(32)27(29)33)25(31)20-14-13-17-9-4-5-10-18(17)24(20)30/h4-7,9-14,23,30-31H,8,15-16H2,1-3H3/t23-/m1/s1.
What are the key properties of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 460.53 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1-hydroxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28836436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).