6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid

C26H25ClN4O5 — CID 134823165

IUPAC6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid
SMILESCCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)n3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H25ClN4O5/c1-2-14-30-24(32)15-22(31(26(30)35)16-17-6-8-18(27)9-7-17)28-19-10-12-20(13-11-19)36-23-5-3-4-21(29-23)25(33)34/h3-13,22,28H,2,14-16H2,1H3,(H,33,34)
InChIKeyVXODCQQNQRLAJI-UHFFFAOYSA-N
MW508.96 g/mol
LogP5.23
Rot. Bonds9

About 6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid

6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid (PubChem CID 134823165) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is 6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid
PubChem CID134823165
Molecular FormulaC26H25ClN4O5
Molecular Weight508.96 g/mol
Exact Mass508.15
IUPAC Name6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid
SMILESCCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)n3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H25ClN4O5/c1-2-14-30-24(32)15-22(31(26(30)35)16-17-6-8-18(27)9-7-17)28-19-10-12-20(13-11-19)36-23-5-3-4-21(29-23)25(33)34/h3-13,22,28H,2,14-16H2,1H3,(H,33,34)
InChIKeyVXODCQQNQRLAJI-UHFFFAOYSA-N
XLogP5.23
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid (CID 134823165) is 6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid is CCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)n3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is VXODCQQNQRLAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c1-2-14-30-24(32)15-22(31(26(30)35)16-17-6-8-18(27)9-7-17)28-19-10-12-20(13-11-19)36-23-5-3-4-21(29-23)25(33)34/h3-13,22,28H,2,14-16H2,1H3,(H,33,34).
What are the key properties of 6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid?
6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 508.96 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 134823165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).