3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid

C41H39N7O4 — CID 166036725

About 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid

3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid (PubChem CID 166036725) has the molecular formula C41H39N7O4 and a molecular weight of 693.81 g/mol. Its IUPAC name is 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
• PubChem CID: 166036725
• Molecular Formula: C41H39N7O4
• Molecular Weight: 693.81 g/mol
• Exact Mass: 693.31
• IUPAC Name: 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
• SMILES: Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(C#N)c3o2)CCC4NCCC(=O)O)c1C
• InChI: InChI=1S/C41H39N7O4/c1-23-28(5-3-7-30(23)41-47-36-18-32-31(33(19-42)39(36)52-41)9-10-35(32)43-15-12-37(50)51)29-6-4-8-34(24(29)2)46-40-38-26(11-14-44-40)17-25(20-45-38)21-48-16-13-27(49)22-48/h3-8,11,14,17-18,20,27,35,43,49H,9-10,12-13,15-16,21-22H2,1-2H3,(H,44,46)(H,50,51)/t27-,35?/m1/s1
• InChIKey: IYVQBYAHECTAOC-SDTLAYBJSA-N
• XLogP: 6.96
• TPSA: 160.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.81
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?

The IUPAC name of 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid (CID 166036725) is 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?

The canonical SMILES for 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(C#N)c3o2)CCC4NCCC(=O)O)c1C.

What is the InChIKey of 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?

The InChIKey is IYVQBYAHECTAOC-SDTLAYBJSA-N. The full InChI is InChI=1S/C41H39N7O4/c1-23-28(5-3-7-30(23)41-47-36-18-32-31(33(19-42)39(36)52-41)9-10-35(32)43-15-12-37(50)51)29-6-4-8-34(24(29)2)46-40-38-26(11-14-44-40)17-25(20-45-38)21-48-16-13-27(49)22-48/h3-8,11,14,17-18,20,27,35,43,49H,9-10,12-13,15-16,21-22H2,1-2H3,(H,44,46)(H,50,51)/t27-,35?/m1/s1.

What are the key properties of 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?

3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid has a molecular weight of 693.81 g/mol, XLogP of 6.96, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 166036725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).