(3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C42H37N7O4 — CID 175462325

About (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 175462325) has the molecular formula C42H37N7O4 and a molecular weight of 703.80 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 175462325
• Molecular Formula: C42H37N7O4
• Molecular Weight: 703.80 g/mol
• Exact Mass: 703.29
• IUPAC Name: (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc2c1ccn2-c1nccc2cc(CN3CC[C@@H](O)C3)cnc12
• InChI: InChI=1S/C42H37N7O4/c1-25-32(4-2-5-33(25)41-46-36-18-26(16-30(19-43)39(36)53-41)21-47-13-9-29(23-47)42(51)52)34-6-3-7-37-35(34)11-15-49(37)40-38-28(8-12-44-40)17-27(20-45-38)22-48-14-10-31(50)24-48/h2-8,11-12,15-18,20,29,31,50H,9-10,13-14,21-24H2,1H3,(H,51,52)/t29-,31-/m1/s1
• InChIKey: SJUXVTZMDCGYPH-BVRKHOPBSA-N
• XLogP: 6.70
• TPSA: 144.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.80
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 175462325) is (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc2c1ccn2-c1nccc2cc(CN3CC[C@@H](O)C3)cnc12.

What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SJUXVTZMDCGYPH-BVRKHOPBSA-N. The full InChI is InChI=1S/C42H37N7O4/c1-25-32(4-2-5-33(25)41-46-36-18-26(16-30(19-43)39(36)53-41)21-47-13-9-29(23-47)42(51)52)34-6-3-7-37-35(34)11-15-49(37)40-38-28(8-12-44-40)17-27(20-45-38)22-48-14-10-31(50)24-48/h2-8,11-12,15-18,20,29,31,50H,9-10,13-14,21-24H2,1H3,(H,51,52)/t29-,31-/m1/s1.

What are the key properties of (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 703.80 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-cyano-2-[3-[1-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]indol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175462325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).