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

C24H33N5O4 — CID 118317738

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CCN4CCOCC4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H33N5O4/c1-17(2)33-24(31)28-15-18(3)29(19(4)30)22-6-5-20(13-23(22)28)21-14-25-27(16-21)8-7-26-9-11-32-12-10-26/h5-6,13-14,16-18H,7-12,15H2,1-4H3/t18-/m0/s1
InChIKeyOGPBYBMDQOCBJD-SFHVURJKSA-N
MW455.56 g/mol
LogP2.99
Rot. Bonds5

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

propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118317738) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118317738
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CCN4CCOCC4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H33N5O4/c1-17(2)33-24(31)28-15-18(3)29(19(4)30)22-6-5-20(13-23(22)28)21-14-25-27(16-21)8-7-26-9-11-32-12-10-26/h5-6,13-14,16-18H,7-12,15H2,1-4H3/t18-/m0/s1
InChIKeyOGPBYBMDQOCBJD-SFHVURJKSA-N
XLogP2.99
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 118317738) is propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-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-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(CCN4CCOCC4)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-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is OGPBYBMDQOCBJD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-17(2)33-24(31)28-15-18(3)29(19(4)30)22-6-5-20(13-23(22)28)21-14-25-27(16-21)8-7-26-9-11-32-12-10-26/h5-6,13-14,16-18H,7-12,15H2,1-4H3/t18-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118317738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).