2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

C41H41N7O2 — CID 175787406

About 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile

2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (PubChem CID 175787406) has the molecular formula C41H41N7O2 and a molecular weight of 663.83 g/mol. Its IUPAC name is 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 175787406
• Molecular Formula: C41H41N7O2
• Molecular Weight: 663.83 g/mol
• Exact Mass: 663.33
• IUPAC Name: 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
• SMILES: Cc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCCC4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C41H41N7O2/c1-26-33(8-6-10-35(26)41-46-37-20-28(18-31(21-42)39(37)50-41)23-47-15-4-3-5-16-47)34-9-7-11-36(27(34)2)45-40-38-30(12-14-43-40)19-29(22-44-38)24-48-17-13-32(49)25-48/h6-12,14,18-20,22,32,49H,3-5,13,15-17,23-25H2,1-2H3,(H,43,45)/t32-/m0/s1
• InChIKey: LHJZZXSXFDXULD-YTTGMZPUSA-N
• XLogP: 7.89
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.83
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?

The IUPAC name of 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile (CID 175787406) is 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile.

What is the SMILES notation for 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?

The canonical SMILES for 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCCC4)cc(C#N)c3o2)c1C.

What is the InChIKey of 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?

The InChIKey is LHJZZXSXFDXULD-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H41N7O2/c1-26-33(8-6-10-35(26)41-46-37-20-28(18-31(21-42)39(37)50-41)23-47-15-4-3-5-16-47)34-9-7-11-36(27(34)2)45-40-38-30(12-14-43-40)19-29(22-44-38)24-48-17-13-32(49)25-48/h6-12,14,18-20,22,32,49H,3-5,13,15-17,23-25H2,1-2H3,(H,43,45)/t32-/m0/s1.

What are the key properties of 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile?

2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile has a molecular weight of 663.83 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 175787406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).