(3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one

C35H37Cl2N3O4 — CID 158496098

About (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one

(3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one (PubChem CID 158496098) has the molecular formula C35H37Cl2N3O4 and a molecular weight of 634.60 g/mol. Its IUPAC name is (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one
• PubChem CID: 158496098
• Molecular Formula: C35H37Cl2N3O4
• Molecular Weight: 634.60 g/mol
• Exact Mass: 633.22
• IUPAC Name: (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CCCCO
• InChI: InChI=1S/C35H37Cl2N3O4/c1-43-34-23(7-3-4-18-41)13-16-30(39-34)28-10-5-8-26(32(28)36)27-9-6-11-29(33(27)37)31-17-14-24(35(40-31)44-2)21-38-20-22-12-15-25(42)19-22/h5-6,8-11,13-14,16-17,22,38,41H,3-4,7,12,15,18-21H2,1-2H3/t22-/m1/s1
• InChIKey: HJHSBFOACYMJPG-JOCHJYFZSA-N
• XLogP: 7.58
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.60
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one?

The IUPAC name of (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one (CID 158496098) is (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one.

What is the SMILES notation for (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one?

The canonical SMILES for (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CCCCO.

What is the InChIKey of (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one?

The InChIKey is HJHSBFOACYMJPG-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H37Cl2N3O4/c1-43-34-23(7-3-4-18-41)13-16-30(39-34)28-10-5-8-26(32(28)36)27-9-6-11-29(33(27)37)31-17-14-24(35(40-31)44-2)21-38-20-22-12-15-25(42)19-22/h5-6,8-11,13-14,16-17,22,38,41H,3-4,7,12,15,18-21H2,1-2H3/t22-/m1/s1.

What are the key properties of (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one?

(3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one has a molecular weight of 634.60 g/mol, XLogP of 7.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one is sourced from PubChem (CID 158496098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).