4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid

C26H29N5O4 — CID 87168704

IUPAC4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid
SMILESCc1ccc(CN(CCCC(=O)O)CCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C26H29N5O4/c1-16-6-8-19(9-7-16)15-30(10-4-5-22(32)33)11-12-31-21-14-18(3)17(2)13-20(21)27-23-24(31)28-26(35)29-25(23)34/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,32,33)(H,29,34,35)
InChIKeyQYUMSIASZOLTPI-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.88
Rot. Bonds9

About 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid

4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid (PubChem CID 87168704) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid
PubChem CID87168704
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid
SMILESCc1ccc(CN(CCCC(=O)O)CCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C26H29N5O4/c1-16-6-8-19(9-7-16)15-30(10-4-5-22(32)33)11-12-31-21-14-18(3)17(2)13-20(21)27-23-24(31)28-26(35)29-25(23)34/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,32,33)(H,29,34,35)
InChIKeyQYUMSIASZOLTPI-UHFFFAOYSA-N
XLogP2.88
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid?
The IUPAC name of 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid (CID 87168704) is 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid is Cc1ccc(CN(CCCC(=O)O)CCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(C)cc32)cc1.
What is the InChIKey of 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid?
The InChIKey is QYUMSIASZOLTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-16-6-8-19(9-7-16)15-30(10-4-5-22(32)33)11-12-31-21-14-18(3)17(2)13-20(21)27-23-24(31)28-26(35)29-25(23)34/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,32,33)(H,29,34,35).
What are the key properties of 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid?
4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid has a molecular weight of 475.55 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-[(4-methylphenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 87168704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).