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

C27H36N3O3+ — CID 67193356

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

[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (PubChem CID 67193356) has the molecular formula C27H36N3O3+ and a molecular weight of 450.60 g/mol. Its IUPAC name is [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
• PubChem CID: 67193356
• Molecular Formula: C27H36N3O3+
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.28
• IUPAC Name: [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
• SMILES: CCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(-c3ccc(CN4CCCC4)cc3)cc21
• InChI: InChI=1S/C27H35N3O3/c1-5-29(27(32)33)25-16-19(2)30(4,20(3)31)26-13-12-23(17-24(25)26)22-10-8-21(9-11-22)18-28-14-6-7-15-28/h8-13,17,19,25H,5-7,14-16,18H2,1-4H3/p+1/t19-,25?,30+/m0/s1
• InChIKey: LXJZKQJUQUGZRD-NXGAONATSA-O
• XLogP: 5.27
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?

The IUPAC name of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (CID 67193356) is [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.

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

The canonical SMILES for [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-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(-c3ccc(CN4CCCC4)cc3)cc21.

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

The InChIKey is LXJZKQJUQUGZRD-NXGAONATSA-O. The full InChI is InChI=1S/C27H35N3O3/c1-5-29(27(32)33)25-16-19(2)30(4,20(3)31)26-13-12-23(17-24(25)26)22-10-8-21(9-11-22)18-28-14-6-7-15-28/h8-13,17,19,25H,5-7,14-16,18H2,1-4H3/p+1/t19-,25?,30+/m0/s1.

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

[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid has a molecular weight of 450.60 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 67193356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).