ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate

C26H23N5O4 — CID 26921692

IUPACethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C26H23N5O4/c1-4-35-25(33)21-19(14-31-15-27-23-22(31)24(32)30(3)26(34)29(23)2)28-18-13-9-8-12-17(18)20(21)16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3
InChIKeyTZNPHAHLRQAZGJ-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.87
Rot. Bonds5

About ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate

ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate (PubChem CID 26921692) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate
PubChem CID26921692
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Nameethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C26H23N5O4/c1-4-35-25(33)21-19(14-31-15-27-23-22(31)24(32)30(3)26(34)29(23)2)28-18-13-9-8-12-17(18)20(21)16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3
InChIKeyTZNPHAHLRQAZGJ-UHFFFAOYSA-N
XLogP2.87
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate (CID 26921692) is ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate is CCOC(=O)c1c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate?
The InChIKey is TZNPHAHLRQAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-4-35-25(33)21-19(14-31-15-27-23-22(31)24(32)30(3)26(34)29(23)2)28-18-13-9-8-12-17(18)20(21)16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3.
What are the key properties of ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate?
ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 26921692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).