[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone

C29H40N2O6 — CID 68994117

About [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone (PubChem CID 68994117) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone
• PubChem CID: 68994117
• Molecular Formula: C29H40N2O6
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.29
• IUPAC Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone
• SMILES: COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)C1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
• InChI: InChI=1S/C29H40N2O6/c1-20-9-3-5-11-25(20)37-26-12-6-4-10-22(26)29(34,13-7-8-15-35-2)27-19-31(14-16-36-27)28(33)21-17-23(30)24(32)18-21/h3-6,9-12,21,23-24,27,32,34H,7-8,13-19,30H2,1-2H3/t21-,23+,24-,27?,29+/m0/s1
• InChIKey: FYMGKVCEYKPTOR-VALPZFERSA-N
• XLogP: 3.12
• TPSA: 114.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
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 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone?

The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone (CID 68994117) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone.

What is the SMILES notation for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone?

The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone is COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)C1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1.

What is the InChIKey of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone?

The InChIKey is FYMGKVCEYKPTOR-VALPZFERSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-20-9-3-5-11-25(20)37-26-12-6-4-10-22(26)29(34,13-7-8-15-35-2)27-19-31(14-16-36-27)28(33)21-17-23(30)24(32)18-21/h3-6,9-12,21,23-24,27,32,34H,7-8,13-19,30H2,1-2H3/t21-,23+,24-,27?,29+/m0/s1.

What are the key properties of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone?

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone has a molecular weight of 512.65 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 68994117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).