2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid

C₄₃H₄₁N₇O₄ — CID 135147959

About 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid

2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 135147959) has the molecular formula C₄₃H₄₁N₇O₄ and a molecular weight of 719.85 g/mol. Its IUPAC name is 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 135147959
• Molecular Formula: C₄₃H₄₁N₇O₄
• Molecular Weight: 719.85 g/mol
• Exact Mass: 719.32
• IUPAC Name: 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
• SMILES: Cc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC5(CC(C(=O)O)C5)C4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C43H41N7O4/c1-25-33(34-6-4-8-36(26(34)2)47-40-38-29(9-11-45-40)14-28(19-46-38)21-49-12-10-32(51)22-49)5-3-7-35(25)41-48-37-15-27(13-30(18-44)39(37)54-41)20-50-23-43(24-50)16-31(17-43)42(52)53/h3-9,11,13-15,19,31-32,51H,10,12,16-17,20-24H2,1-2H3,(H,45,47)(H,52,53)
• InChIKey: PIDRDLNKRHCBBR-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 151.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.85
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid (CID 135147959) is 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC5(CC(C(=O)O)C5)C4)cc(C#N)c3o2)c1C.

What is the InChIKey of 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

The InChIKey is PIDRDLNKRHCBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N7O4/c1-25-33(34-6-4-8-36(26(34)2)47-40-38-29(9-11-45-40)14-28(19-46-38)21-49-12-10-32(51)22-49)5-3-7-35(25)41-48-37-15-27(13-30(18-44)39(37)54-41)20-50-23-43(24-50)16-31(17-43)42(52)53/h3-9,11,13-15,19,31-32,51H,10,12,16-17,20-24H2,1-2H3,(H,45,47)(H,52,53).

What are the key properties of 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 719.85 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 135147959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135147959 — identifiers, structure, computed properties (public domain)

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