tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate

C25H32N4O4 — CID 123198440

IUPACtert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate
SMILESCc1cc2nc3c(=O)n(CCCCCCC(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1C1CC1
InChIInChI=1S/C25H32N4O4/c1-15-13-18-19(14-17(15)16-10-11-16)27-22-21(26-18)23(31)29(24(32)28-22)12-8-6-5-7-9-20(30)33-25(2,3)4/h13-14,16H,5-12H2,1-4H3,(H,27,28,32)
InChIKeyJYOCIDVGTLIFRX-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.11
Rot. Bonds8

About tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate

tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate (PubChem CID 123198440) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate.

Molecular Properties

Compound Nametert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate
PubChem CID123198440
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Nametert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate
SMILESCc1cc2nc3c(=O)n(CCCCCCC(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1C1CC1
InChIInChI=1S/C25H32N4O4/c1-15-13-18-19(14-17(15)16-10-11-16)27-22-21(26-18)23(31)29(24(32)28-22)12-8-6-5-7-9-20(30)33-25(2,3)4/h13-14,16H,5-12H2,1-4H3,(H,27,28,32)
InChIKeyJYOCIDVGTLIFRX-UHFFFAOYSA-N
XLogP4.11
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate?
The IUPAC name of tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate (CID 123198440) is tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate.
What is the SMILES notation for tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate?
The canonical SMILES for tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate is Cc1cc2nc3c(=O)n(CCCCCCC(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1C1CC1.
What is the InChIKey of tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate?
The InChIKey is JYOCIDVGTLIFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-15-13-18-19(14-17(15)16-10-11-16)27-22-21(26-18)23(31)29(24(32)28-22)12-8-6-5-7-9-20(30)33-25(2,3)4/h13-14,16H,5-12H2,1-4H3,(H,27,28,32).
What are the key properties of tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate?
tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate has a molecular weight of 452.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(8-cyclopropyl-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)heptanoate is sourced from PubChem (CID 123198440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).