[(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

C30H41FN2O5 — CID 68992166

IUPAC[(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
SMILESCOCCC[C@H](c1cccc(F)c1-c1cc(C)cc(OC)c1)C(O)[C@H]1CN(C(=O)[C@@H]2CC[C@H](N)C2)CCO1
InChIInChI=1S/C30H41FN2O5/c1-19-14-21(17-23(15-19)37-3)28-24(6-4-8-26(28)31)25(7-5-12-36-2)29(34)27-18-33(11-13-38-27)30(35)20-9-10-22(32)16-20/h4,6,8,14-15,17,20,22,25,27,29,34H,5,7,9-13,16,18,32H2,1-3H3/t20-,22+,25-,27-,29?/m1/s1
InChIKeyDMUGEROBJHYVTG-PBFAGRJQSA-N
MW528.67 g/mol
LogP4.04
Rot. Bonds10

About [(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

[(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (PubChem CID 68992166) has the molecular formula C30H41FN2O5 and a molecular weight of 528.67 g/mol. Its IUPAC name is [(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
PubChem CID68992166
Molecular FormulaC30H41FN2O5
Molecular Weight528.67 g/mol
Exact Mass528.30
IUPAC Name[(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
SMILESCOCCC[C@H](c1cccc(F)c1-c1cc(C)cc(OC)c1)C(O)[C@H]1CN(C(=O)[C@@H]2CC[C@H](N)C2)CCO1
InChIInChI=1S/C30H41FN2O5/c1-19-14-21(17-23(15-19)37-3)28-24(6-4-8-26(28)31)25(7-5-12-36-2)29(34)27-18-33(11-13-38-27)30(35)20-9-10-22(32)16-20/h4,6,8,14-15,17,20,22,25,27,29,34H,5,7,9-13,16,18,32H2,1-3H3/t20-,22+,25-,27-,29?/m1/s1
InChIKeyDMUGEROBJHYVTG-PBFAGRJQSA-N
XLogP4.04
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The IUPAC name of [(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (CID 68992166) is [(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.
What is the SMILES notation for [(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The canonical SMILES for [(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is COCCC[C@H](c1cccc(F)c1-c1cc(C)cc(OC)c1)C(O)[C@H]1CN(C(=O)[C@@H]2CC[C@H](N)C2)CCO1.
What is the InChIKey of [(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The InChIKey is DMUGEROBJHYVTG-PBFAGRJQSA-N. The full InChI is InChI=1S/C30H41FN2O5/c1-19-14-21(17-23(15-19)37-3)28-24(6-4-8-26(28)31)25(7-5-12-36-2)29(34)27-18-33(11-13-38-27)30(35)20-9-10-22(32)16-20/h4,6,8,14-15,17,20,22,25,27,29,34H,5,7,9-13,16,18,32H2,1-3H3/t20-,22+,25-,27-,29?/m1/s1.
What are the key properties of [(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
[(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone has a molecular weight of 528.67 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 68992166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).