9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione

C22H24N4O3 — CID 75588310

IUPAC9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione
SMILESCc1ccc(C)c(C2NNCC2C2CC(=O)Nc3cc4c(cc32)NC(=O)CO4)c1
InChIInChI=1S/C22H24N4O3/c1-11-3-4-12(2)13(5-11)22-16(9-23-26-22)14-7-20(27)24-17-8-19-18(6-15(14)17)25-21(28)10-29-19/h3-6,8,14,16,22-23,26H,7,9-10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyAKQVUEAOESKPRI-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.53
Rot. Bonds2

About 9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione

9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione (PubChem CID 75588310) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione.

Molecular Properties

Compound Name9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione
PubChem CID75588310
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione
SMILESCc1ccc(C)c(C2NNCC2C2CC(=O)Nc3cc4c(cc32)NC(=O)CO4)c1
InChIInChI=1S/C22H24N4O3/c1-11-3-4-12(2)13(5-11)22-16(9-23-26-22)14-7-20(27)24-17-8-19-18(6-15(14)17)25-21(28)10-29-19/h3-6,8,14,16,22-23,26H,7,9-10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyAKQVUEAOESKPRI-UHFFFAOYSA-N
XLogP2.53
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione?
The IUPAC name of 9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione (CID 75588310) is 9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione.
What is the SMILES notation for 9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione?
The canonical SMILES for 9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione is Cc1ccc(C)c(C2NNCC2C2CC(=O)Nc3cc4c(cc32)NC(=O)CO4)c1.
What is the InChIKey of 9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione?
The InChIKey is AKQVUEAOESKPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-11-3-4-12(2)13(5-11)22-16(9-23-26-22)14-7-20(27)24-17-8-19-18(6-15(14)17)25-21(28)10-29-19/h3-6,8,14,16,22-23,26H,7,9-10H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione?
9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione has a molecular weight of 392.46 g/mol, XLogP of 2.53, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-1,6,8,9-tetrahydropyrido[3,2-g][1,4]benzoxazine-2,7-dione is sourced from PubChem (CID 75588310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).