ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate

C31H35FN6O3 — CID 23517341

About ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate

ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate (PubChem CID 23517341) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate
• PubChem CID: 23517341
• Molecular Formula: C31H35FN6O3
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.28
• IUPAC Name: ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@@H]4CN5CCC4CC5)c3cc2F)CC1
• InChI: InChI=1S/C31H35FN6O3/c1-2-41-31(40)19-9-13-38(14-10-19)26-16-24-20(15-21(26)32)28(33-25-17-37-11-7-18(25)8-12-37)27(30(39)36-24)29-34-22-5-3-4-6-23(22)35-29/h3-6,15-16,18-19,25H,2,7-14,17H2,1H3,(H,34,35)(H2,33,36,39)/t25-/m1/s1
• InChIKey: PTWUKWOXMYMWKC-RUZDIDTESA-N
• XLogP: 4.50
• TPSA: 106.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate (CID 23517341) is ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N[C@@H]4CN5CCC4CC5)c3cc2F)CC1.

What is the InChIKey of ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate?

The InChIKey is PTWUKWOXMYMWKC-RUZDIDTESA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-2-41-31(40)19-9-13-38(14-10-19)26-16-24-20(15-21(26)32)28(33-25-17-37-11-7-18(25)8-12-37)27(30(39)36-24)29-34-22-5-3-4-6-23(22)35-29/h3-6,15-16,18-19,25H,2,7-14,17H2,1H3,(H,34,35)(H2,33,36,39)/t25-/m1/s1.

What are the key properties of ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate?

ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23517341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).