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

C24H33N3O4 — CID 144846765

IUPACpropan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cc(C)n(C(C)(C)CO)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H33N3O4/c1-15(2)31-23(30)25-12-17(4)27(18(5)29)21-9-8-19(11-22(21)25)20-10-16(3)26(13-20)24(6,7)14-28/h8-11,13,15,17,28H,12,14H2,1-7H3/t17-/m0/s1
InChIKeyRGBKAPDSXDBUHE-KRWDZBQOSA-N
MW427.55 g/mol
LogP4.30
Rot. Bonds4

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

propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 144846765) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID144846765
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cc(C)n(C(C)(C)CO)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H33N3O4/c1-15(2)31-23(30)25-12-17(4)27(18(5)29)21-9-8-19(11-22(21)25)20-10-16(3)26(13-20)24(6,7)14-28/h8-11,13,15,17,28H,12,14H2,1-7H3/t17-/m0/s1
InChIKeyRGBKAPDSXDBUHE-KRWDZBQOSA-N
XLogP4.30
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 144846765) is propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cc(C)n(C(C)(C)CO)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is RGBKAPDSXDBUHE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-15(2)31-23(30)25-12-17(4)27(18(5)29)21-9-8-19(11-22(21)25)20-10-16(3)26(13-20)24(6,7)14-28/h8-11,13,15,17,28H,12,14H2,1-7H3/t17-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 144846765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).