[(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid

C21H27N3O4 — CID 67193183

IUPAC[(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
SMILESCC(=O)N1c2ccc(-c3c(C)noc3C)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C
InChIInChI=1S/C21H27N3O4/c1-11(2)23(21(26)27)19-9-12(3)24(15(6)25)18-8-7-16(10-17(18)19)20-13(4)22-28-14(20)5/h7-8,10-12,19H,9H2,1-6H3,(H,26,27)/t12-,19+/m0/s1
InChIKeyHSCIMILPICXBEX-HXPMCKFVSA-N
MW385.46 g/mol
LogP4.53
Rot. Bonds3

About [(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid

[(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid (PubChem CID 67193183) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
PubChem CID67193183
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
SMILESCC(=O)N1c2ccc(-c3c(C)noc3C)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C
InChIInChI=1S/C21H27N3O4/c1-11(2)23(21(26)27)19-9-12(3)24(15(6)25)18-8-7-16(10-17(18)19)20-13(4)22-28-14(20)5/h7-8,10-12,19H,9H2,1-6H3,(H,26,27)/t12-,19+/m0/s1
InChIKeyHSCIMILPICXBEX-HXPMCKFVSA-N
XLogP4.53
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?
The IUPAC name of [(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid (CID 67193183) is [(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid is CC(=O)N1c2ccc(-c3c(C)noc3C)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C.
What is the InChIKey of [(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?
The InChIKey is HSCIMILPICXBEX-HXPMCKFVSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-11(2)23(21(26)27)19-9-12(3)24(15(6)25)18-8-7-16(10-17(18)19)20-13(4)22-28-14(20)5/h7-8,10-12,19H,9H2,1-6H3,(H,26,27)/t12-,19+/m0/s1.
What are the key properties of [(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?
[(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid has a molecular weight of 385.46 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-acetyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 67193183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).