(1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol

C29H45FN2O3 — CID 68703746

IUPAC(1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol
SMILESCNCC(CC1CCCCC1)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cc(F)cc3ccoc23)C1
InChIInChI=1S/C29H45FN2O3/c1-31-20-26(17-22-9-4-3-5-10-22)32-14-8-11-24(21-32)29(33,13-6-7-15-34-2)27-19-25(30)18-23-12-16-35-28(23)27/h12,16,18-19,22,24,26,31,33H,3-11,13-15,17,20-21H2,1-2H3/t24-,26?,29+/m1/s1
InChIKeyJQTJDQAKUUDJCA-HPDWDATLSA-N
MW488.69 g/mol
LogP5.85
Rot. Bonds12

About (1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol

(1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol (PubChem CID 68703746) has the molecular formula C29H45FN2O3 and a molecular weight of 488.69 g/mol. Its IUPAC name is (1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol
PubChem CID68703746
Molecular FormulaC29H45FN2O3
Molecular Weight488.69 g/mol
Exact Mass488.34
IUPAC Name(1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol
SMILESCNCC(CC1CCCCC1)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cc(F)cc3ccoc23)C1
InChIInChI=1S/C29H45FN2O3/c1-31-20-26(17-22-9-4-3-5-10-22)32-14-8-11-24(21-32)29(33,13-6-7-15-34-2)27-19-25(30)18-23-12-16-35-28(23)27/h12,16,18-19,22,24,26,31,33H,3-11,13-15,17,20-21H2,1-2H3/t24-,26?,29+/m1/s1
InChIKeyJQTJDQAKUUDJCA-HPDWDATLSA-N
XLogP5.85
TPSA57.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol?
The IUPAC name of (1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol (CID 68703746) is (1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol.
What is the SMILES notation for (1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol?
The canonical SMILES for (1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol is CNCC(CC1CCCCC1)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cc(F)cc3ccoc23)C1.
What is the InChIKey of (1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol?
The InChIKey is JQTJDQAKUUDJCA-HPDWDATLSA-N. The full InChI is InChI=1S/C29H45FN2O3/c1-31-20-26(17-22-9-4-3-5-10-22)32-14-8-11-24(21-32)29(33,13-6-7-15-34-2)27-19-25(30)18-23-12-16-35-28(23)27/h12,16,18-19,22,24,26,31,33H,3-11,13-15,17,20-21H2,1-2H3/t24-,26?,29+/m1/s1.
What are the key properties of (1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol?
(1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol has a molecular weight of 488.69 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(5-fluoro-1-benzofuran-7-yl)-5-methoxypentan-1-ol is sourced from PubChem (CID 68703746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).