3-[[7-chloro-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-methylamino]propanoic acid

C39H39ClN6O4 — CID 135147993

About 3-[[7-chloro-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-methylamino]propanoic acid

3-[[7-chloro-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-methylamino]propanoic acid (PubChem CID 135147993) has the molecular formula C39H39ClN6O4 and a molecular weight of 691.23 g/mol. Its IUPAC name is 3-[[7-chloro-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-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[7-chloro-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-methylamino]propanoic acid
• PubChem CID: 135147993
• Molecular Formula: C39H39ClN6O4
• Molecular Weight: 691.23 g/mol
• Exact Mass: 690.27
• IUPAC Name: 3-[[7-chloro-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-methylamino]propanoic acid
• SMILES: Cc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN(C)CCC(=O)O)cc(Cl)c3o2)c1C
• InChI: InChI=1S/C39H39ClN6O4/c1-23-29(6-4-8-31(23)39-44-34-18-25(17-32(40)37(34)50-39)20-45(3)14-12-35(48)49)30-7-5-9-33(24(30)2)43-38-36-27(10-13-41-38)16-26(19-42-36)21-46-15-11-28(47)22-46/h4-10,13,16-19,28,47H,11-12,14-15,20-22H2,1-3H3,(H,41,43)(H,48,49)
• InChIKey: DOPYGNHNHXRNRI-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 127.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.23
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-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-methylamino]propanoic acid?

The IUPAC name of 3-[[7-chloro-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-methylamino]propanoic acid (CID 135147993) is 3-[[7-chloro-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-methylamino]propanoic acid.

What is the SMILES notation for 3-[[7-chloro-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-methylamino]propanoic acid?

The canonical SMILES for 3-[[7-chloro-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-methylamino]propanoic acid is Cc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN(C)CCC(=O)O)cc(Cl)c3o2)c1C.

What is the InChIKey of 3-[[7-chloro-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-methylamino]propanoic acid?

The InChIKey is DOPYGNHNHXRNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN6O4/c1-23-29(6-4-8-31(23)39-44-34-18-25(17-32(40)37(34)50-39)20-45(3)14-12-35(48)49)30-7-5-9-33(24(30)2)43-38-36-27(10-13-41-38)16-26(19-42-36)21-46-15-11-28(47)22-46/h4-10,13,16-19,28,47H,11-12,14-15,20-22H2,1-3H3,(H,41,43)(H,48,49).

What are the key properties of 3-[[7-chloro-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-methylamino]propanoic acid?

3-[[7-chloro-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-methylamino]propanoic acid has a molecular weight of 691.23 g/mol, XLogP of 7.59, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-chloro-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-methylamino]propanoic acid is sourced from PubChem (CID 135147993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).