1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone

C39H42Cl2N6O6 — CID 146207117

About 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 146207117) has the molecular formula C39H42Cl2N6O6 and a molecular weight of 761.71 g/mol. Its IUPAC name is 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone
• PubChem CID: 146207117
• Molecular Formula: C39H42Cl2N6O6
• Molecular Weight: 761.71 g/mol
• Exact Mass: 760.25
• IUPAC Name: 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(C5)CN(C(=O)CO)C6)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C39H42Cl2N6O6/c1-52-37-25(17-44-13-15-46(16-14-44)33(50)19-48)9-11-31(42-37)29-7-3-5-27(35(29)40)28-6-4-8-30(36(28)41)32-12-10-26(38(43-32)53-2)18-45-21-39(22-45)23-47(24-39)34(51)20-49/h3-12,48-49H,13-24H2,1-2H3
• InChIKey: SEEWOKIPWZVDAM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 131.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.71
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 146207117) is 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(C5)CN(C(=O)CO)C6)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCN(C(=O)CO)CC1.

What is the InChIKey of 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone?

The InChIKey is SEEWOKIPWZVDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42Cl2N6O6/c1-52-37-25(17-44-13-15-46(16-14-44)33(50)19-48)9-11-31(42-37)29-7-3-5-27(35(29)40)28-6-4-8-30(36(28)41)32-12-10-26(38(43-32)53-2)18-45-21-39(22-45)23-47(24-39)34(51)20-49/h3-12,48-49H,13-24H2,1-2H3.

What are the key properties of 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone?

1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 761.71 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 146207117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).