5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione

C29H33N5O3 — CID 51042696

IUPAC5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione
SMILESCCCCOc1cc2c([nH]c(=O)c(=O)n2Cc2ccc(-c3cccc(CN4CCCC4)c3)cc2)c(N)n1
InChIInChI=1S/C29H33N5O3/c1-2-3-15-37-25-17-24-26(27(30)31-25)32-28(35)29(36)34(24)19-20-9-11-22(12-10-20)23-8-6-7-21(16-23)18-33-13-4-5-14-33/h6-12,16-17H,2-5,13-15,18-19H2,1H3,(H2,30,31)(H,32,35)
InChIKeyZOLJQVCZJVEMDA-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.16
Rot. Bonds9

About 5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione

5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione (PubChem CID 51042696) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione
PubChem CID51042696
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione
SMILESCCCCOc1cc2c([nH]c(=O)c(=O)n2Cc2ccc(-c3cccc(CN4CCCC4)c3)cc2)c(N)n1
InChIInChI=1S/C29H33N5O3/c1-2-3-15-37-25-17-24-26(27(30)31-25)32-28(35)29(36)34(24)19-20-9-11-22(12-10-20)23-8-6-7-21(16-23)18-33-13-4-5-14-33/h6-12,16-17H,2-5,13-15,18-19H2,1H3,(H2,30,31)(H,32,35)
InChIKeyZOLJQVCZJVEMDA-UHFFFAOYSA-N
XLogP4.16
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione?
The IUPAC name of 5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione (CID 51042696) is 5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione.
What is the SMILES notation for 5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione?
The canonical SMILES for 5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione is CCCCOc1cc2c([nH]c(=O)c(=O)n2Cc2ccc(-c3cccc(CN4CCCC4)c3)cc2)c(N)n1.
What is the InChIKey of 5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione?
The InChIKey is ZOLJQVCZJVEMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-2-3-15-37-25-17-24-26(27(30)31-25)32-28(35)29(36)34(24)19-20-9-11-22(12-10-20)23-8-6-7-21(16-23)18-33-13-4-5-14-33/h6-12,16-17H,2-5,13-15,18-19H2,1H3,(H2,30,31)(H,32,35).
What are the key properties of 5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione?
5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione has a molecular weight of 499.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-butoxy-1-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-4H-pyrido[3,4-b]pyrazine-2,3-dione is sourced from PubChem (CID 51042696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).