[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

C30H41FN2O6 — CID 68992217

IUPAC[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
SMILESCOCCCC[C@](O)(c1c(OC)ccc(F)c1-c1cccc(C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChIInChI=1S/C30H41FN2O6/c1-19-7-6-8-20(15-19)27-22(31)9-10-25(38-3)28(27)30(36,11-4-5-13-37-2)26-18-33(12-14-39-26)29(35)21-16-23(32)24(34)17-21/h6-10,15,21,23-24,26,34,36H,4-5,11-14,16-18,32H2,1-3H3/t21-,23+,24-,26+,30+/m0/s1
InChIKeyWXGZQHNITREZJQ-NCHQQCROSA-N
MW544.66 g/mol
LogP3.14
Rot. Bonds10

About [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (PubChem CID 68992217) has the molecular formula C30H41FN2O6 and a molecular weight of 544.66 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
PubChem CID68992217
Molecular FormulaC30H41FN2O6
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
SMILESCOCCCC[C@](O)(c1c(OC)ccc(F)c1-c1cccc(C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1
InChIInChI=1S/C30H41FN2O6/c1-19-7-6-8-20(15-19)27-22(31)9-10-25(38-3)28(27)30(36,11-4-5-13-37-2)26-18-33(12-14-39-26)29(35)21-16-23(32)24(34)17-21/h6-10,15,21,23-24,26,34,36H,4-5,11-14,16-18,32H2,1-3H3/t21-,23+,24-,26+,30+/m0/s1
InChIKeyWXGZQHNITREZJQ-NCHQQCROSA-N
XLogP3.14
TPSA114.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (CID 68992217) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.
What is the SMILES notation for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is COCCCC[C@](O)(c1c(OC)ccc(F)c1-c1cccc(C)c1)[C@H]1CN(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]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The InChIKey is WXGZQHNITREZJQ-NCHQQCROSA-N. The full InChI is InChI=1S/C30H41FN2O6/c1-19-7-6-8-20(15-19)27-22(31)9-10-25(38-3)28(27)30(36,11-4-5-13-37-2)26-18-33(12-14-39-26)29(35)21-16-23(32)24(34)17-21/h6-10,15,21,23-24,26,34,36H,4-5,11-14,16-18,32H2,1-3H3/t21-,23+,24-,26+,30+/m0/s1.
What are the key properties of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone has a molecular weight of 544.66 g/mol, XLogP of 3.14, 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]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 68992217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).