9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide

C22H16N6O3 — CID 174590872

IUPAC9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide
SMILESCOc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc5ncccc45)nc32)c1
InChIInChI=1S/C22H16N6O3/c1-31-13-6-2-5-12(11-13)28-21-18(26-22(28)30)17(19(23)29)25-20(27-21)15-7-3-9-16-14(15)8-4-10-24-16/h2-11H,1H3,(H2,23,29)(H,26,30)
InChIKeyMNVVADOUBZVKMT-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.43
Rot. Bonds4

About 9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide

9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide (PubChem CID 174590872) has the molecular formula C22H16N6O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide
PubChem CID174590872
Molecular FormulaC22H16N6O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide
SMILESCOc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc5ncccc45)nc32)c1
InChIInChI=1S/C22H16N6O3/c1-31-13-6-2-5-12(11-13)28-21-18(26-22(28)30)17(19(23)29)25-20(27-21)15-7-3-9-16-14(15)8-4-10-24-16/h2-11H,1H3,(H2,23,29)(H,26,30)
InChIKeyMNVVADOUBZVKMT-UHFFFAOYSA-N
XLogP2.43
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide?
The IUPAC name of 9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide (CID 174590872) is 9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide is COc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc5ncccc45)nc32)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide?
The InChIKey is MNVVADOUBZVKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3/c1-31-13-6-2-5-12(11-13)28-21-18(26-22(28)30)17(19(23)29)25-20(27-21)15-7-3-9-16-14(15)8-4-10-24-16/h2-11H,1H3,(H2,23,29)(H,26,30).
What are the key properties of 9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide?
9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-8-oxo-2-quinolin-5-yl-7H-purine-6-carboxamide is sourced from PubChem (CID 174590872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).