1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one

C23H27N7O — CID 165369187

About 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one

1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 165369187) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 165369187
• Molecular Formula: C23H27N7O
• Molecular Weight: 417.52 g/mol
• Exact Mass: 417.23
• IUPAC Name: 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCC[C@H](c2nc3c(N)nc4cc(-c5ccn[nH]5)ccc4c3n2CC)C1
• InChI: InChI=1S/C23H27N7O/c1-3-19(31)29-11-5-6-15(13-29)23-27-20-21(30(23)4-2)16-8-7-14(17-9-10-25-28-17)12-18(16)26-22(20)24/h7-10,12,15H,3-6,11,13H2,1-2H3,(H2,24,26)(H,25,28)/t15-/m0/s1
• InChIKey: GYMYZBXCYZELHD-HNNXBMFYSA-N
• XLogP: 3.69
• TPSA: 105.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.52
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one (CID 165369187) is 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H](c2nc3c(N)nc4cc(-c5ccn[nH]5)ccc4c3n2CC)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one?

The InChIKey is GYMYZBXCYZELHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-3-19(31)29-11-5-6-15(13-29)23-27-20-21(30(23)4-2)16-8-7-14(17-9-10-25-28-17)12-18(16)26-22(20)24/h7-10,12,15H,3-6,11,13H2,1-2H3,(H2,24,26)(H,25,28)/t15-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one?

1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 417.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-1-ethyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 165369187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).