methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate

C45H44N6O4 — CID 167201492

About methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate

methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate (PubChem CID 167201492) has the molecular formula C45H44N6O4 and a molecular weight of 732.89 g/mol. Its IUPAC name is methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate
• PubChem CID: 167201492
• Molecular Formula: C45H44N6O4
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.34
• IUPAC Name: methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate
• SMILES: COC(=O)C1CN(C2CCCc3c2cc2cc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)oc2c3C#N)C1
• InChI: InChI=1S/C45H44N6O4/c1-26-33(34-8-5-11-39(27(34)2)49-44-42-29(13-15-47-44)17-28(21-48-42)22-50-16-14-32(52)25-50)7-4-9-35(26)41-19-30-18-37-36(38(20-46)43(30)55-41)10-6-12-40(37)51-23-31(24-51)45(53)54-3/h4-5,7-9,11,13,15,17-19,21,31-32,40,52H,6,10,12,14,16,22-25H2,1-3H3,(H,47,49)/t32-,40?/m1/s1
• InChIKey: YUKIKWZYDCVIGZ-SSWLAKLTSA-N
• XLogP: 7.99
• TPSA: 127.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate?

The IUPAC name of methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate (CID 167201492) is methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate.

What is the SMILES notation for methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate?

The canonical SMILES for methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate is COC(=O)C1CN(C2CCCc3c2cc2cc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)oc2c3C#N)C1.

What is the InChIKey of methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate?

The InChIKey is YUKIKWZYDCVIGZ-SSWLAKLTSA-N. The full InChI is InChI=1S/C45H44N6O4/c1-26-33(34-8-5-11-39(27(34)2)49-44-42-29(13-15-47-44)17-28(21-48-42)22-50-16-14-32(52)25-50)7-4-9-35(26)41-19-30-18-37-36(38(20-46)43(30)55-41)10-6-12-40(37)51-23-31(24-51)45(53)54-3/h4-5,7-9,11,13,15,17-19,21,31-32,40,52H,6,10,12,14,16,22-25H2,1-3H3,(H,47,49)/t32-,40?/m1/s1.

What are the key properties of methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate?

methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate has a molecular weight of 732.89 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[9-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-5-yl]azetidine-3-carboxylate is sourced from PubChem (CID 167201492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).