(2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C26H32N4O4 — CID 118320892

IUPAC(2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOc1cc(C)ccc1OC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(C3CNN(C4CC4)C3)cc21
InChIInChI=1S/C26H32N4O4/c1-16-5-10-24(25(11-16)33-4)34-26(32)28-14-17(2)30(18(3)31)22-9-6-19(12-23(22)28)20-13-27-29(15-20)21-7-8-21/h5-6,9-12,17,20-21,27H,7-8,13-15H2,1-4H3/t17-,20?/m0/s1
InChIKeyJMSHHSFXTPKWOO-DIMJTDRSSA-N
MW464.57 g/mol
LogP3.83
Rot. Bonds4

About (2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118320892) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118320892
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name(2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOc1cc(C)ccc1OC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(C3CNN(C4CC4)C3)cc21
InChIInChI=1S/C26H32N4O4/c1-16-5-10-24(25(11-16)33-4)34-26(32)28-14-17(2)30(18(3)31)22-9-6-19(12-23(22)28)20-13-27-29(15-20)21-7-8-21/h5-6,9-12,17,20-21,27H,7-8,13-15H2,1-4H3/t17-,20?/m0/s1
InChIKeyJMSHHSFXTPKWOO-DIMJTDRSSA-N
XLogP3.83
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118320892) is (2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is COc1cc(C)ccc1OC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(C3CNN(C4CC4)C3)cc21.
What is the InChIKey of (2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is JMSHHSFXTPKWOO-DIMJTDRSSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-16-5-10-24(25(11-16)33-4)34-26(32)28-14-17(2)30(18(3)31)22-9-6-19(12-23(22)28)20-13-27-29(15-20)21-7-8-21/h5-6,9-12,17,20-21,27H,7-8,13-15H2,1-4H3/t17-,20?/m0/s1.
What are the key properties of (2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118320892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).