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

C21H30N5O3+ — CID 67197935

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

[(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid (PubChem CID 67197935) has the molecular formula C21H30N5O3+ and a molecular weight of 400.50 g/mol. Its IUPAC name is [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid
• PubChem CID: 67197935
• Molecular Formula: C21H30N5O3+
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.23
• IUPAC Name: [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid
• SMILES: CCN(C(=O)O)C1Cc2cc(-c3cnn(CCN)c3)ccc2[N@@+](C)(C(C)=O)[C@H]1C
• InChI: InChI=1S/C21H29N5O3/c1-5-25(21(28)29)19-11-17-10-16(18-12-23-24(13-18)9-8-22)6-7-20(17)26(4,14(19)2)15(3)27/h6-7,10,12-14,19H,5,8-9,11,22H2,1-4H3/p+1/t14-,19?,26+/m0/s1
• InChIKey: RGUOAXDVNHRBMA-IFOYNRLQSA-O
• XLogP: 2.31
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid?

The IUPAC name of [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid (CID 67197935) is [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid.

What is the SMILES notation for [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid?

The canonical SMILES for [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid is CCN(C(=O)O)C1Cc2cc(-c3cnn(CCN)c3)ccc2[N@@+](C)(C(C)=O)[C@H]1C.

What is the InChIKey of [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid?

The InChIKey is RGUOAXDVNHRBMA-IFOYNRLQSA-O. The full InChI is InChI=1S/C21H29N5O3/c1-5-25(21(28)29)19-11-17-10-16(18-12-23-24(13-18)9-8-22)6-7-20(17)26(4,14(19)2)15(3)27/h6-7,10,12-14,19H,5,8-9,11,22H2,1-4H3/p+1/t14-,19?,26+/m0/s1.

What are the key properties of [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid?

[(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid has a molecular weight of 400.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 67197935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).