2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C22H18N2O7 — CID 169407530

IUPAC2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(-c3ccc(C4OCCO4)cc3)cc2)c1C(=O)O
InChIInChI=1S/C22H18N2O7/c23-18-16(20(26)27)15(17(21(28)29)19(25)24-18)13-5-1-11(2-6-13)12-3-7-14(8-4-12)22-30-9-10-31-22/h1-8,22H,9-10H2,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyBSDFBDKDUCXWFU-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.73
Rot. Bonds5

About 2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407530) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407530
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(-c3ccc(C4OCCO4)cc3)cc2)c1C(=O)O
InChIInChI=1S/C22H18N2O7/c23-18-16(20(26)27)15(17(21(28)29)19(25)24-18)13-5-1-11(2-6-13)12-3-7-14(8-4-12)22-30-9-10-31-22/h1-8,22H,9-10H2,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyBSDFBDKDUCXWFU-UHFFFAOYSA-N
XLogP2.73
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407530) is 2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(-c3ccc(C4OCCO4)cc3)cc2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is BSDFBDKDUCXWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7/c23-18-16(20(26)27)15(17(21(28)29)19(25)24-18)13-5-1-11(2-6-13)12-3-7-14(8-4-12)22-30-9-10-31-22/h1-8,22H,9-10H2,(H,26,27)(H,28,29)(H3,23,24,25).
What are the key properties of 2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 422.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[4-(1,3-dioxolan-2-yl)phenyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).