[(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid

C21H25N2O5+ — CID 87304790

IUPAC[(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3cc(C=O)co3)cc21
InChIInChI=1S/C21H24N2O5/c1-5-22(21(26)27)18-8-13(2)23(4,14(3)25)19-7-6-16(10-17(18)19)20-9-15(11-24)12-28-20/h6-7,9-13,18H,5,8H2,1-4H3/p+1/t13-,18?,23+/m0/s1
InChIKeyBTFYEUMBPNODRO-HLOFHJQFSA-O
MW385.44 g/mol
LogP4.08
Rot. Bonds4

About [(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid

[(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (PubChem CID 87304790) has the molecular formula C21H25N2O5+ and a molecular weight of 385.44 g/mol. Its IUPAC name is [(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
PubChem CID87304790
Molecular FormulaC21H25N2O5+
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name[(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3cc(C=O)co3)cc21
InChIInChI=1S/C21H24N2O5/c1-5-22(21(26)27)18-8-13(2)23(4,14(3)25)19-7-6-16(10-17(18)19)20-9-15(11-24)12-28-20/h6-7,9-13,18H,5,8H2,1-4H3/p+1/t13-,18?,23+/m0/s1
InChIKeyBTFYEUMBPNODRO-HLOFHJQFSA-O
XLogP4.08
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The IUPAC name of [(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (CID 87304790) is [(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.
What is the SMILES notation for [(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The canonical SMILES for [(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is CCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3cc(C=O)co3)cc21.
What is the InChIKey of [(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The InChIKey is BTFYEUMBPNODRO-HLOFHJQFSA-O. The full InChI is InChI=1S/C21H24N2O5/c1-5-22(21(26)27)18-8-13(2)23(4,14(3)25)19-7-6-16(10-17(18)19)20-9-15(11-24)12-28-20/h6-7,9-13,18H,5,8H2,1-4H3/p+1/t13-,18?,23+/m0/s1.
What are the key properties of [(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
[(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid has a molecular weight of 385.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-acetyl-6-(4-formylfuran-2-yl)-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 87304790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).