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

C27H37N4O3+ — CID 67195029

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

[(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (PubChem CID 67195029) has the molecular formula C27H37N4O3+ and a molecular weight of 465.62 g/mol. Its IUPAC name is [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
• PubChem CID: 67195029
• Molecular Formula: C27H37N4O3+
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.29
• IUPAC Name: [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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(CN4CCCCC4)nc3)cc21
• InChI: InChI=1S/C27H36N4O3/c1-5-30(27(33)34)25-15-19(2)31(4,20(3)32)26-12-10-21(16-24(25)26)22-9-11-23(28-17-22)18-29-13-7-6-8-14-29/h9-12,16-17,19,25H,5-8,13-15,18H2,1-4H3/p+1/t19-,25?,31+/m0/s1
• InChIKey: IVRZDBYZUMRXOJ-QQHDRZEOSA-O
• XLogP: 5.05
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (CID 67195029) is [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?

The canonical SMILES for [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-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(CN4CCCCC4)nc3)cc21.

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

The InChIKey is IVRZDBYZUMRXOJ-QQHDRZEOSA-O. The full InChI is InChI=1S/C27H36N4O3/c1-5-30(27(33)34)25-15-19(2)31(4,20(3)32)26-12-10-21(16-24(25)26)22-9-11-23(28-17-22)18-29-13-7-6-8-14-29/h9-12,16-17,19,25H,5-8,13-15,18H2,1-4H3/p+1/t19-,25?,31+/m0/s1.

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

[(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid has a molecular weight of 465.62 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-acetyl-1,2-dimethyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 67195029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).