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

C38H34N6O4 — CID 175566953

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

(3R)-1-[[7-cyano-2-[1-[(3-formyl-1,7-naphthyridin-8-yl)amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 175566953) has the molecular formula C38H34N6O4 and a molecular weight of 638.73 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[1-[(3-formyl-1,7-naphthyridin-8-yl)amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[7-cyano-2-[1-[(3-formyl-1,7-naphthyridin-8-yl)amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 175566953
• Molecular Formula: C38H34N6O4
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.26
• IUPAC Name: (3R)-1-[[7-cyano-2-[1-[(3-formyl-1,7-naphthyridin-8-yl)amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• SMILES: Cc1ccccc1C1=CC=CC(Nc2nccc3cc(C=O)cnc23)(c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)C1C
• InChI: InChI=1S/C38H34N6O4/c1-23-7-4-5-8-29(23)30-9-6-11-38(24(30)2,43-34-32-27(10-13-40-34)16-26(21-45)19-41-32)35-42-31-17-25(15-28(18-39)33(31)48-35)20-44-14-12-37(3,22-44)36(46)47/h4-11,13,15-17,19,21,24H,12,14,20,22H2,1-3H3,(H,40,43)(H,46,47)/t24?,37-,38?/m1/s1
• InChIKey: SNJOONDPLOCBOW-WTGMHORKSA-N
• XLogP: 6.66
• TPSA: 145.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[[7-cyano-2-[1-[(3-formyl-1,7-naphthyridin-8-yl)amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 175566953) is (3R)-1-[[7-cyano-2-[1-[(3-formyl-1,7-naphthyridin-8-yl)amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R)-1-[[7-cyano-2-[1-[(3-formyl-1,7-naphthyridin-8-yl)amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1ccccc1C1=CC=CC(Nc2nccc3cc(C=O)cnc23)(c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)C1C.

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

The InChIKey is SNJOONDPLOCBOW-WTGMHORKSA-N. The full InChI is InChI=1S/C38H34N6O4/c1-23-7-4-5-8-29(23)30-9-6-11-38(24(30)2,43-34-32-27(10-13-40-34)16-26(21-45)19-41-32)35-42-31-17-25(15-28(18-39)33(31)48-35)20-44-14-12-37(3,22-44)36(46)47/h4-11,13,15-17,19,21,24H,12,14,20,22H2,1-3H3,(H,40,43)(H,46,47)/t24?,37-,38?/m1/s1.

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

(3R)-1-[[7-cyano-2-[1-[(3-formyl-1,7-naphthyridin-8-yl)amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 638.73 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-cyano-2-[1-[(3-formyl-1,7-naphthyridin-8-yl)amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175566953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).