(3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid

C40H41ClN6O4 — CID 174983843

About (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 174983843) has the molecular formula C40H41ClN6O4 and a molecular weight of 705.26 g/mol. Its IUPAC name is (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 174983843
• Molecular Formula: C40H41ClN6O4
• Molecular Weight: 705.26 g/mol
• Exact Mass: 704.29
• IUPAC Name: (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: CC1(C)C(c2cccc(-c3nc4cc(CN5CC[C@@H](O)C5)cc(Cl)c4o3)c2)=CC=CC1Nc1nccc2cc(CN3CC[C@@H](C(=O)O)C3)cnc12
• InChI: InChI=1S/C40H41ClN6O4/c1-40(2)31(26-5-3-6-28(18-26)38-44-33-17-24(16-32(41)36(33)51-38)20-47-14-11-30(48)23-47)7-4-8-34(40)45-37-35-27(9-12-42-37)15-25(19-43-35)21-46-13-10-29(22-46)39(49)50/h3-9,12,15-19,29-30,34,48H,10-11,13-14,20-23H2,1-2H3,(H,42,45)(H,49,50)/t29-,30-,34?/m1/s1
• InChIKey: AYHUAORDSLIYTM-VLWHAACFSA-N
• XLogP: 7.02
• 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	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 174983843) is (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid is CC1(C)C(c2cccc(-c3nc4cc(CN5CC[C@@H](O)C5)cc(Cl)c4o3)c2)=CC=CC1Nc1nccc2cc(CN3CC[C@@H](C(=O)O)C3)cnc12.

What is the InChIKey of (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is AYHUAORDSLIYTM-VLWHAACFSA-N. The full InChI is InChI=1S/C40H41ClN6O4/c1-40(2)31(26-5-3-6-28(18-26)38-44-33-17-24(16-32(41)36(33)51-38)20-47-14-11-30(48)23-47)7-4-8-34(40)45-37-35-27(9-12-42-37)15-25(19-43-35)21-46-13-10-29(22-46)39(49)50/h3-9,12,15-19,29-30,34,48H,10-11,13-14,20-23H2,1-2H3,(H,42,45)(H,49,50)/t29-,30-,34?/m1/s1.

What are the key properties of (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 705.26 g/mol, XLogP of 7.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 174983843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).