(3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C42H43N7O4 — CID 156638336

About (3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 156638336) has the molecular formula C42H43N7O4 and a molecular weight of 709.85 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 156638336
• Molecular Formula: C42H43N7O4
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.34
• IUPAC Name: (3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(C2=CC=CC(Nc3nccc4cc(CN5CC[C@@H](O)C5)cnc34)C2(C)C)cccc1-c1nc2cc(CN3CC[C@@H](C(=O)O)C3)cc(C#N)c2o1
• InChI: InChI=1S/C42H43N7O4/c1-25-32(6-4-7-33(25)40-46-35-18-26(16-30(19-43)38(35)53-40)21-48-14-11-29(23-48)41(51)52)34-8-5-9-36(42(34,2)3)47-39-37-28(10-13-44-39)17-27(20-45-37)22-49-15-12-31(50)24-49/h4-10,13,16-18,20,29,31,36,50H,11-12,14-15,21-24H2,1-3H3,(H,44,47)(H,51,52)/t29-,31-,36?/m1/s1
• InChIKey: JGCGYGXNFQSUCD-ASIBSFMKSA-N
• XLogP: 6.55
• TPSA: 151.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 156638336) is (3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-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-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(C2=CC=CC(Nc3nccc4cc(CN5CC[C@@H](O)C5)cnc34)C2(C)C)cccc1-c1nc2cc(CN3CC[C@@H](C(=O)O)C3)cc(C#N)c2o1.

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

The InChIKey is JGCGYGXNFQSUCD-ASIBSFMKSA-N. The full InChI is InChI=1S/C42H43N7O4/c1-25-32(6-4-7-33(25)40-46-35-18-26(16-30(19-43)38(35)53-40)21-48-14-11-29(23-48)41(51)52)34-8-5-9-36(42(34,2)3)47-39-37-28(10-13-44-39)17-27(20-45-37)22-49-15-12-31(50)24-49/h4-10,13,16-18,20,29,31,36,50H,11-12,14-15,21-24H2,1-3H3,(H,44,47)(H,51,52)/t29-,31-,36?/m1/s1.

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

(3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 709.85 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 156638336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).