(3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C40H41ClN6O6 — CID 164566473

About (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 164566473) has the molecular formula C40H41ClN6O6 and a molecular weight of 737.26 g/mol. Its IUPAC name is (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 164566473
• Molecular Formula: C40H41ClN6O6
• Molecular Weight: 737.26 g/mol
• Exact Mass: 736.28
• IUPAC Name: (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC[C@@H](C(=O)O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC2(CNC(=O)C2)C1
• InChI: InChI=1S/C40H41ClN6O6/c1-51-34-14-26(15-35(52-2)31(34)20-46-22-40(23-46)16-36(48)42-21-40)47-33-9-5-6-27(30(33)17-43-47)28-7-4-8-29(37(28)41)32-11-10-24(38(44-32)53-3)18-45-13-12-25(19-45)39(49)50/h4-11,14-15,17,25H,12-13,16,18-23H2,1-3H3,(H,42,48)(H,49,50)/t25-/m1/s1
• InChIKey: HBQDGKXIOVGIBF-RUZDIDTESA-N
• XLogP: 5.66
• TPSA: 131.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.26
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 164566473) is (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC[C@@H](C(=O)O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC2(CNC(=O)C2)C1.

What is the InChIKey of (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is HBQDGKXIOVGIBF-RUZDIDTESA-N. The full InChI is InChI=1S/C40H41ClN6O6/c1-51-34-14-26(15-35(52-2)31(34)20-46-22-40(23-46)16-36(48)42-21-40)47-33-9-5-6-27(30(33)17-43-47)28-7-4-8-29(37(28)41)32-11-10-24(38(44-32)53-3)18-45-13-12-25(19-45)39(49)50/h4-11,14-15,17,25H,12-13,16,18-23H2,1-3H3,(H,42,48)(H,49,50)/t25-/m1/s1.

What are the key properties of (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 737.26 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164566473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).