N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide

C22H23N5O5 — CID 91948131

IUPACN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide
SMILESC=CCOc1cc(C(=O)NCCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc2occc12
InChIInChI=1S/C22H23N5O5/c1-4-9-31-15-11-13(12-16-14(15)7-10-32-16)20(28)23-8-5-6-17-24-18-19(25-17)26(2)22(30)27(3)21(18)29/h4,7,10-12H,1,5-6,8-9H2,2-3H3,(H,23,28)(H,24,25)
InChIKeyURLNLUDDIPWUJO-UHFFFAOYSA-N
MW437.46 g/mol
LogP1.63
Rot. Bonds8

About N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide

N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide (PubChem CID 91948131) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide
PubChem CID91948131
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC NameN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide
SMILESC=CCOc1cc(C(=O)NCCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc2occc12
InChIInChI=1S/C22H23N5O5/c1-4-9-31-15-11-13(12-16-14(15)7-10-32-16)20(28)23-8-5-6-17-24-18-19(25-17)26(2)22(30)27(3)21(18)29/h4,7,10-12H,1,5-6,8-9H2,2-3H3,(H,23,28)(H,24,25)
InChIKeyURLNLUDDIPWUJO-UHFFFAOYSA-N
XLogP1.63
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide
CID 91947926
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide
CID 91948144
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970
N-[3-(diethylamino)propyl]-4-ethoxy-1-benzofuran-6-carboxamide
CID 71688762
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91947982
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 91948089
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 91949751
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-prop-2-enoxy-1-benzofuran-6-yl)methanone
CID 95739221
4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride
CID 10390375
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide
CID 91948039
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide
CID 91948094
N-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 46517831

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide?
The IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide (CID 91948131) is N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide?
The canonical SMILES for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide is C=CCOc1cc(C(=O)NCCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc2occc12.
What is the InChIKey of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide?
The InChIKey is URLNLUDDIPWUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-4-9-31-15-11-13(12-16-14(15)7-10-32-16)20(28)23-8-5-6-17-24-18-19(25-17)26(2)22(30)27(3)21(18)29/h4,7,10-12H,1,5-6,8-9H2,2-3H3,(H,23,28)(H,24,25).
What are the key properties of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide?
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide is sourced from PubChem (CID 91948131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).