propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C23H32N6O3 — CID 163723796

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C3=CNN(CC4=CCNN4C)C3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C23H32N6O3/c1-15(2)32-23(31)28-12-16(3)29(17(4)30)21-7-6-18(10-22(21)28)19-11-25-27(13-19)14-20-8-9-24-26(20)5/h6-8,10-11,15-16,24-25H,9,12-14H2,1-5H3/t16-/m0/s1
InChIKeyKTWMVMRDBYFCRD-INIZCTEOSA-N
MW440.55 g/mol
LogP2.29
Rot. Bonds4

About propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 163723796) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID163723796
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C3=CNN(CC4=CCNN4C)C3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C23H32N6O3/c1-15(2)32-23(31)28-12-16(3)29(17(4)30)21-7-6-18(10-22(21)28)19-11-25-27(13-19)14-20-8-9-24-26(20)5/h6-8,10-11,15-16,24-25H,9,12-14H2,1-5H3/t16-/m0/s1
InChIKeyKTWMVMRDBYFCRD-INIZCTEOSA-N
XLogP2.29
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 163723796) is propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(C3=CNN(CC4=CCNN4C)C3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is KTWMVMRDBYFCRD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-15(2)32-23(31)28-12-16(3)29(17(4)30)21-7-6-18(10-22(21)28)19-11-25-27(13-19)14-20-8-9-24-26(20)5/h6-8,10-11,15-16,24-25H,9,12-14H2,1-5H3/t16-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-3-methyl-7-[2-[(2-methyl-1,5-dihydropyrazol-3-yl)methyl]-1,3-dihydropyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 163723796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).