8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile

C40H41FN8O2 — CID 166803451

About 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile

8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile (PubChem CID 166803451) has the molecular formula C40H41FN8O2 and a molecular weight of 684.82 g/mol. Its IUPAC name is 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile
• PubChem CID: 166803451
• Molecular Formula: C40H41FN8O2
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.33
• IUPAC Name: 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile
• SMILES: COC/C=C/C(=O)N1CCC(n2ncc3c(N4CC(C)(N(C)C)C4)nc4c(F)c(-c5cccc6cccc(C#N)c56)c(C)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C40H41FN8O2/c1-25-19-31-37(36(41)34(25)30-12-7-10-26-9-6-11-27(21-43)35(26)30)45-39(47-23-40(2,24-47)46(3)4)32-22-44-49(38(31)32)29-15-17-48(28(20-29)14-16-42)33(50)13-8-18-51-5/h6-13,19,22,28-29H,14-15,17-18,20,23-24H2,1-5H3/b13-8+/t28-,29?/m1/s1
• InChIKey: VATLPKIHYLICCD-UIMRDJTCSA-N
• XLogP: 6.51
• TPSA: 114.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile?

The IUPAC name of 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile (CID 166803451) is 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile is COC/C=C/C(=O)N1CCC(n2ncc3c(N4CC(C)(N(C)C)C4)nc4c(F)c(-c5cccc6cccc(C#N)c56)c(C)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile?

The InChIKey is VATLPKIHYLICCD-UIMRDJTCSA-N. The full InChI is InChI=1S/C40H41FN8O2/c1-25-19-31-37(36(41)34(25)30-12-7-10-26-9-6-11-27(21-43)35(26)30)45-39(47-23-40(2,24-47)46(3)4)32-22-44-49(38(31)32)29-15-17-48(28(20-29)14-16-42)33(50)13-8-18-51-5/h6-13,19,22,28-29H,14-15,17-18,20,23-24H2,1-5H3/b13-8+/t28-,29?/m1/s1.

What are the key properties of 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile?

8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile has a molecular weight of 684.82 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[(2S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-2-enoyl]piperidin-4-yl]-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-methylpyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 166803451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).