propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C25H33N5O4 — CID 118317859

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CC(=O)N4CCCCC4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C25H33N5O4/c1-17(2)34-25(33)29-14-18(3)30(19(4)31)22-9-8-20(12-23(22)29)21-13-26-28(15-21)16-24(32)27-10-6-5-7-11-27/h8-9,12-13,15,17-18H,5-7,10-11,14,16H2,1-4H3/t18-/m0/s1
InChIKeyKUICQWDSHUUSQS-SFHVURJKSA-N
MW467.57 g/mol
LogP3.67
Rot. Bonds4

About propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118317859) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118317859
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CC(=O)N4CCCCC4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C25H33N5O4/c1-17(2)34-25(33)29-14-18(3)30(19(4)31)22-9-8-20(12-23(22)29)21-13-26-28(15-21)16-24(32)27-10-6-5-7-11-27/h8-9,12-13,15,17-18H,5-7,10-11,14,16H2,1-4H3/t18-/m0/s1
InChIKeyKUICQWDSHUUSQS-SFHVURJKSA-N
XLogP3.67
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 118317859) is propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(CC(=O)N4CCCCC4)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-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is KUICQWDSHUUSQS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-17(2)34-25(33)29-14-18(3)30(19(4)31)22-9-8-20(12-23(22)29)21-13-26-28(15-21)16-24(32)27-10-6-5-7-11-27/h8-9,12-13,15,17-18H,5-7,10-11,14,16H2,1-4H3/t18-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118317859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).