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

C21H29N4O4+ — CID 90096802

IUPAC[(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1C[C@H](C)[N+](C)(C(C)=O)c2ccc(-c3cnn(COC)c3)cc21
InChIInChI=1S/C21H28N4O4/c1-6-24(21(27)28)19-9-14(2)25(4,15(3)26)20-8-7-16(10-18(19)20)17-11-22-23(12-17)13-29-5/h7-8,10-12,14,19H,6,9,13H2,1-5H3/p+1/t14-,19+,25?/m0/s1
InChIKeyNEDUQFAECWOCNU-VFMRZZMPSA-O
MW401.49 g/mol
LogP3.47
Rot. Bonds5

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

[(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (PubChem CID 90096802) has the molecular formula C21H29N4O4+ and a molecular weight of 401.49 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
PubChem CID90096802
Molecular FormulaC21H29N4O4+
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name[(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1C[C@H](C)[N+](C)(C(C)=O)c2ccc(-c3cnn(COC)c3)cc21
InChIInChI=1S/C21H28N4O4/c1-6-24(21(27)28)19-9-14(2)25(4,15(3)26)20-8-7-16(10-18(19)20)17-11-22-23(12-17)13-29-5/h7-8,10-12,14,19H,6,9,13H2,1-5H3/p+1/t14-,19+,25?/m0/s1
InChIKeyNEDUQFAECWOCNU-VFMRZZMPSA-O
XLogP3.47
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The IUPAC name of [(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (CID 90096802) is [(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.
What is the SMILES notation for [(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The canonical SMILES for [(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1C[C@H](C)[N+](C)(C(C)=O)c2ccc(-c3cnn(COC)c3)cc21.
What is the InChIKey of [(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The InChIKey is NEDUQFAECWOCNU-VFMRZZMPSA-O. The full InChI is InChI=1S/C21H28N4O4/c1-6-24(21(27)28)19-9-14(2)25(4,15(3)26)20-8-7-16(10-18(19)20)17-11-22-23(12-17)13-29-5/h7-8,10-12,14,19H,6,9,13H2,1-5H3/p+1/t14-,19+,25?/m0/s1.
What are the key properties of [(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
[(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid has a molecular weight of 401.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-acetyl-6-[1-(methoxymethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 90096802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).