2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C₃₇H₃₈Cl₂FN₅O₃ — CID 170696698

About 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 170696698) has the molecular formula C₃₇H₃₈Cl₂FN₅O₃ and a molecular weight of 690.65 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
• PubChem CID: 170696698
• Molecular Formula: C₃₇H₃₈Cl₂FN₅O₃
• Molecular Weight: 690.65 g/mol
• Exact Mass: 689.23
• IUPAC Name: 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCCF)CC2
• InChI: InChI=1S/C37H38Cl2FN5O3/c1-47-31-16-25(15-23-10-14-44(13-4-11-40)19-29(23)31)35-34(39)27(9-12-41-35)26-5-3-6-28(33(26)38)30-8-7-24(36(43-30)48-2)18-45-21-37(22-45)17-32(46)42-20-37/h3,5-9,12,15-16H,4,10-11,13-14,17-22H2,1-2H3,(H,42,46)
• InChIKey: OACZHIUBSJSJSX-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.65
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 170696698) is 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(CNC(=O)C6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCCF)CC2.

What is the InChIKey of 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The InChIKey is OACZHIUBSJSJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2FN5O3/c1-47-31-16-25(15-23-10-14-44(13-4-11-40)19-29(23)31)35-34(39)27(9-12-41-35)26-5-3-6-28(33(26)38)30-8-7-24(36(43-30)48-2)18-45-21-37(22-45)17-32(46)42-20-37/h3,5-9,12,15-16H,4,10-11,13-14,17-22H2,1-2H3,(H,42,46).

What are the key properties of 2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

2-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 690.65 g/mol, XLogP of 6.84, 10 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-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 170696698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170696698 — identifiers, structure, computed properties (public domain)

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