3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid

C41H43N7O4 — CID 175429537

About 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid

3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid (PubChem CID 175429537) has the molecular formula C41H43N7O4 and a molecular weight of 697.84 g/mol. Its IUPAC name is 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid
• PubChem CID: 175429537
• Molecular Formula: C41H43N7O4
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.34
• IUPAC Name: 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid
• SMILES: Cc1ccccc1C1=CC=CC(Nc2nccc3cc(CN4CCC(O)C4)cnc23)(c2nc3cc(CNCC(C)(C)C(=O)O)cc(C#N)c3o2)[C@@H]1C
• InChI: InChI=1S/C41H43N7O4/c1-25-8-5-6-9-32(25)33-10-7-13-41(26(33)2,47-37-35-29(11-14-44-37)17-28(21-45-35)22-48-15-12-31(49)23-48)38-46-34-18-27(16-30(19-42)36(34)52-38)20-43-24-40(3,4)39(50)51/h5-11,13-14,16-18,21,26,31,43,49H,12,15,20,22-24H2,1-4H3,(H,44,47)(H,50,51)/t26-,31?,41?/m1/s1
• InChIKey: OLJOYRQNYMPRFB-VULBNASNSA-N
• XLogP: 6.32
• TPSA: 160.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid (CID 175429537) is 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid is Cc1ccccc1C1=CC=CC(Nc2nccc3cc(CN4CCC(O)C4)cnc23)(c2nc3cc(CNCC(C)(C)C(=O)O)cc(C#N)c3o2)[C@@H]1C.

What is the InChIKey of 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid?

The InChIKey is OLJOYRQNYMPRFB-VULBNASNSA-N. The full InChI is InChI=1S/C41H43N7O4/c1-25-8-5-6-9-32(25)33-10-7-13-41(26(33)2,47-37-35-29(11-14-44-37)17-28(21-45-35)22-48-15-12-31(49)23-48)38-46-34-18-27(16-30(19-42)36(34)52-38)20-43-24-40(3,4)39(50)51/h5-11,13-14,16-18,21,26,31,43,49H,12,15,20,22-24H2,1-4H3,(H,44,47)(H,50,51)/t26-,31?,41?/m1/s1.

What are the key properties of 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid?

3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 697.84 g/mol, XLogP of 6.32, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 175429537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).