3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione

C29H30N4O4 — CID 70662776

IUPAC3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
SMILESCN(C)CCCOc1cccc(C=c2[nH]c(=O)c(=Cc3ccc(OCc4ccccc4)cn3)[nH]c2=O)c1
InChIInChI=1S/C29H30N4O4/c1-33(2)14-7-15-36-24-11-6-10-22(16-24)17-26-28(34)32-27(29(35)31-26)18-23-12-13-25(19-30-23)37-20-21-8-4-3-5-9-21/h3-6,8-13,16-19H,7,14-15,20H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyYPOPBRNUOCMWAA-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.03
Rot. Bonds10

About 3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione

3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione (PubChem CID 70662776) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
PubChem CID70662776
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
SMILESCN(C)CCCOc1cccc(C=c2[nH]c(=O)c(=Cc3ccc(OCc4ccccc4)cn3)[nH]c2=O)c1
InChIInChI=1S/C29H30N4O4/c1-33(2)14-7-15-36-24-11-6-10-22(16-24)17-26-28(34)32-27(29(35)31-26)18-23-12-13-25(19-30-23)37-20-21-8-4-3-5-9-21/h3-6,8-13,16-19H,7,14-15,20H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyYPOPBRNUOCMWAA-UHFFFAOYSA-N
XLogP2.03
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The IUPAC name of 3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione (CID 70662776) is 3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione is CN(C)CCCOc1cccc(C=c2[nH]c(=O)c(=Cc3ccc(OCc4ccccc4)cn3)[nH]c2=O)c1.
What is the InChIKey of 3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The InChIKey is YPOPBRNUOCMWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-33(2)14-7-15-36-24-11-6-10-22(16-24)17-26-28(34)32-27(29(35)31-26)18-23-12-13-25(19-30-23)37-20-21-8-4-3-5-9-21/h3-6,8-13,16-19H,7,14-15,20H2,1-2H3,(H,31,35)(H,32,34).
What are the key properties of 3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione has a molecular weight of 498.58 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 70662776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).