(3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate

C24H31N5O5 — CID 55642932

IUPAC(3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate
SMILESCCCCCn1c(CCC(=O)Oc2cccc(C(N)=O)c2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C24H31N5O5/c1-3-5-7-14-28-18(11-12-19(30)34-17-10-8-9-16(15-17)21(25)31)26-22-20(28)23(32)27-24(33)29(22)13-6-4-2/h8-10,15H,3-7,11-14H2,1-2H3,(H2,25,31)(H,27,32,33)
InChIKeyZSLQWDUQCHDICG-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.51
Rot. Bonds12

About (3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate

(3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate (PubChem CID 55642932) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate
PubChem CID55642932
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name(3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate
SMILESCCCCCn1c(CCC(=O)Oc2cccc(C(N)=O)c2)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C24H31N5O5/c1-3-5-7-14-28-18(11-12-19(30)34-17-10-8-9-16(15-17)21(25)31)26-22-20(28)23(32)27-24(33)29(22)13-6-4-2/h8-10,15H,3-7,11-14H2,1-2H3,(H2,25,31)(H,27,32,33)
InChIKeyZSLQWDUQCHDICG-UHFFFAOYSA-N
XLogP2.51
TPSA142.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate?
The IUPAC name of (3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate (CID 55642932) is (3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate.
What is the SMILES notation for (3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate?
The canonical SMILES for (3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate is CCCCCn1c(CCC(=O)Oc2cccc(C(N)=O)c2)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of (3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate?
The InChIKey is ZSLQWDUQCHDICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-3-5-7-14-28-18(11-12-19(30)34-17-10-8-9-16(15-17)21(25)31)26-22-20(28)23(32)27-24(33)29(22)13-6-4-2/h8-10,15H,3-7,11-14H2,1-2H3,(H2,25,31)(H,27,32,33).
What are the key properties of (3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate?
(3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate has a molecular weight of 469.54 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoate is sourced from PubChem (CID 55642932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).