2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C39H39Cl2N5O4 — CID 146206831

About 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 146206831) has the molecular formula C39H39Cl2N5O4 and a molecular weight of 712.68 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 146206831
• Molecular Formula: C39H39Cl2N5O4
• Molecular Weight: 712.68 g/mol
• Exact Mass: 711.24
• IUPAC Name: 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(CO)c4)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
• InChI: InChI=1S/C39H39Cl2N5O4/c1-50-37-26(18-46-22-39(23-46)15-13-34(49)44-39)10-11-32(42-37)31-7-3-6-30(36(31)41)29-5-2-4-28(35(29)40)24-8-9-25(27(16-24)19-47)17-45-20-38(21-45)14-12-33(48)43-38/h2-11,16,47H,12-15,17-23H2,1H3,(H,43,48)(H,44,49)
• InChIKey: ZCBVJSXYAMVOKJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 146206831) is 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(CO)c4)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1.

What is the InChIKey of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is ZCBVJSXYAMVOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2N5O4/c1-50-37-26(18-46-22-39(23-46)15-13-34(49)44-39)10-11-32(42-37)31-7-3-6-30(36(31)41)29-5-2-4-28(35(29)40)24-8-9-25(27(16-24)19-47)17-45-20-38(21-45)14-12-33(48)43-38/h2-11,16,47H,12-15,17-23H2,1H3,(H,43,48)(H,44,49).

What are the key properties of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 712.68 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 146206831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).