3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C22H25N5O5 — CID 18776400

IUPAC3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c(C)n1Cc1ccco1
InChIInChI=1S/C22H25N5O5/c1-14-11-17(15(2)27(14)12-16-7-5-9-31-16)21(29)32-10-6-8-26-20(28)18-19(23-13-24(18)3)25(4)22(26)30/h5,7,9,11,13H,6,8,10,12H2,1-4H3
InChIKeyLDVHZPFPVCBDQM-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.74
Rot. Bonds7

About 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 18776400) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID18776400
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c(C)n1Cc1ccco1
InChIInChI=1S/C22H25N5O5/c1-14-11-17(15(2)27(14)12-16-7-5-9-31-16)21(29)32-10-6-8-26-20(28)18-19(23-13-24(18)3)25(4)22(26)30/h5,7,9,11,13H,6,8,10,12H2,1-4H3
InChIKeyLDVHZPFPVCBDQM-UHFFFAOYSA-N
XLogP1.74
TPSA106.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate
CID 18085231
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,5-dimethylbenzoate
CID 18085225
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate
CID 8764103
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55379795
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
CID 42984471
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
CID 8911675
(5-methoxycarbonylfuran-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732098
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
CID 7828526
[(2S)-1-amino-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732292
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
[2-(4-ethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731544

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 18776400) is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c(C)n1Cc1ccco1.
What is the InChIKey of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is LDVHZPFPVCBDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-14-11-17(15(2)27(14)12-16-7-5-9-31-16)21(29)32-10-6-8-26-20(28)18-19(23-13-24(18)3)25(4)22(26)30/h5,7,9,11,13H,6,8,10,12H2,1-4H3.
What are the key properties of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 18776400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).