2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one

C43H45Cl2N3O5 — CID 160659661

About 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one

2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one (PubChem CID 160659661) has the molecular formula C43H45Cl2N3O5 and a molecular weight of 754.75 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one
• PubChem CID: 160659661
• Molecular Formula: C43H45Cl2N3O5
• Molecular Weight: 754.75 g/mol
• Exact Mass: 753.27
• IUPAC Name: 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one
• SMILES: COc1cc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CN6CC7(CCC(=O)C7)C6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CCC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C43H45Cl2N3O5/c1-51-38-21-39(35(44)20-26(38)6-3-7-28-13-17-40(50)46-28)53-37-16-14-31-30(8-4-9-32(31)37)33-10-5-11-34(41(33)45)36-15-12-27(42(47-36)52-2)23-48-24-43(25-48)19-18-29(49)22-43/h4-5,8-12,15,20-21,28,37H,3,6-7,13-14,16-19,22-25H2,1-2H3,(H,46,50)/t28-,37+/m1/s1
• InChIKey: RLMUXCWHFYPNDH-XOAACPPSSA-N
• XLogP: 8.96
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.75
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one (CID 160659661) is 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one is COc1cc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CN6CC7(CCC(=O)C7)C6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CCC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one?

The InChIKey is RLMUXCWHFYPNDH-XOAACPPSSA-N. The full InChI is InChI=1S/C43H45Cl2N3O5/c1-51-38-21-39(35(44)20-26(38)6-3-7-28-13-17-40(50)46-28)53-37-16-14-31-30(8-4-9-32(31)37)33-10-5-11-34(41(33)45)36-15-12-27(42(47-36)52-2)23-48-24-43(25-48)19-18-29(49)22-43/h4-5,8-12,15,20-21,28,37H,3,6-7,13-14,16-19,22-25H2,1-2H3,(H,46,50)/t28-,37+/m1/s1.

What are the key properties of 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one?

2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one has a molecular weight of 754.75 g/mol, XLogP of 8.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-chloro-3-[(1S)-1-[2-chloro-5-methoxy-4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 160659661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).