(3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid

C40H41ClN6O4 — CID 175566901

About (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 175566901) has the molecular formula C40H41ClN6O4 and a molecular weight of 705.26 g/mol. Its IUPAC name is (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 175566901
• Molecular Formula: C40H41ClN6O4
• Molecular Weight: 705.26 g/mol
• Exact Mass: 704.29
• IUPAC Name: (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1ccccc1C1=CC=CC(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)(c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)C1C
• InChI: InChI=1S/C40H41ClN6O4/c1-24-6-3-4-7-31(24)32-8-5-12-40(25(32)2,45-37-35-28(9-13-42-37)16-27(19-43-35)21-47-15-11-30(48)23-47)39-44-34-18-26(17-33(41)36(34)51-39)20-46-14-10-29(22-46)38(49)50/h3-9,12-13,16-19,25,29-30,48H,10-11,14-15,20-23H2,1-2H3,(H,42,45)(H,49,50)/t25?,29-,30+,40?/m0/s1
• InChIKey: YGFPJKZMEQVZLR-SQYFDLJUSA-N
• XLogP: 6.80
• TPSA: 127.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.26
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid (CID 175566901) is (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1C1=CC=CC(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)(c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)C1C.

What is the InChIKey of (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is YGFPJKZMEQVZLR-SQYFDLJUSA-N. The full InChI is InChI=1S/C40H41ClN6O4/c1-24-6-3-4-7-31(24)32-8-5-12-40(25(32)2,45-37-35-28(9-13-42-37)16-27(19-43-35)21-47-15-11-30(48)23-47)39-44-34-18-26(17-33(41)36(34)51-39)20-46-14-10-29(22-46)38(49)50/h3-9,12-13,16-19,25,29-30,48H,10-11,14-15,20-23H2,1-2H3,(H,42,45)(H,49,50)/t25?,29-,30+,40?/m0/s1.

What are the key properties of (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid?

(3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 705.26 g/mol, XLogP of 6.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-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]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175566901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).