4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane

C62H82N2O4 — CID 162122103

IUPAC4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane
SMILESCC1CCN(C[C@H](O)COc2ccc(C34CC5CC(CC(c6ccccc6)(C5)C3)C4)cc2)CC1.CC1CCNCC1.c1ccc(C23CC4CC(C2)CC(c2ccc(OC[C@@H]5CO5)cc2)(C4)C3)cc1
InChIInChI=1S/C31H41NO2.C25H28O2.C6H13N/c1-23-11-13-32(14-12-23)20-28(33)21-34-29-9-7-27(8-10-29)31-18-24-15-25(19-31)17-30(16-24,22-31)26-5-3-2-4-6-26;1-2-4-20(5-3-1)24-11-18-10-19(12-24)14-25(13-18,17-24)21-6-8-22(9-7-21)26-15-23-16-27-23;1-6-2-4-7-5-3-6/h2-10,23-25,28,33H,11-22H2,1H3;1-9,18-19,23H,10-17H2;6-7H,2-5H2,1H3/t24?,25?,28-,30?,31?;18?,19?,23-,24?,25?;/m01./s1
InChIKeyZHNXBJFVWAGYPW-UTCPBRRKSA-N
MW919.35 g/mol
LogP12.21
Rot. Bonds12

About 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane

4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane (PubChem CID 162122103) has the molecular formula C62H82N2O4 and a molecular weight of 919.35 g/mol. Its IUPAC name is 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane
PubChem CID162122103
Molecular FormulaC62H82N2O4
Molecular Weight919.35 g/mol
Exact Mass918.63
IUPAC Name4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane
SMILESCC1CCN(C[C@H](O)COc2ccc(C34CC5CC(CC(c6ccccc6)(C5)C3)C4)cc2)CC1.CC1CCNCC1.c1ccc(C23CC4CC(C2)CC(c2ccc(OC[C@@H]5CO5)cc2)(C4)C3)cc1
InChIInChI=1S/C31H41NO2.C25H28O2.C6H13N/c1-23-11-13-32(14-12-23)20-28(33)21-34-29-9-7-27(8-10-29)31-18-24-15-25(19-31)17-30(16-24,22-31)26-5-3-2-4-6-26;1-2-4-20(5-3-1)24-11-18-10-19(12-24)14-25(13-18,17-24)21-6-8-22(9-7-21)26-15-23-16-27-23;1-6-2-4-7-5-3-6/h2-10,23-25,28,33H,11-22H2,1H3;1-9,18-19,23H,10-17H2;6-7H,2-5H2,1H3/t24?,25?,28-,30?,31?;18?,19?,23-,24?,25?;/m01./s1
InChIKeyZHNXBJFVWAGYPW-UTCPBRRKSA-N
XLogP12.21
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.35
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane?
The IUPAC name of 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane (CID 162122103) is 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane?
The canonical SMILES for 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane is CC1CCN(C[C@H](O)COc2ccc(C34CC5CC(CC(c6ccccc6)(C5)C3)C4)cc2)CC1.CC1CCNCC1.c1ccc(C23CC4CC(C2)CC(c2ccc(OC[C@@H]5CO5)cc2)(C4)C3)cc1.
What is the InChIKey of 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane?
The InChIKey is ZHNXBJFVWAGYPW-UTCPBRRKSA-N. The full InChI is InChI=1S/C31H41NO2.C25H28O2.C6H13N/c1-23-11-13-32(14-12-23)20-28(33)21-34-29-9-7-27(8-10-29)31-18-24-15-25(19-31)17-30(16-24,22-31)26-5-3-2-4-6-26;1-2-4-20(5-3-1)24-11-18-10-19(12-24)14-25(13-18,17-24)21-6-8-22(9-7-21)26-15-23-16-27-23;1-6-2-4-7-5-3-6/h2-10,23-25,28,33H,11-22H2,1H3;1-9,18-19,23H,10-17H2;6-7H,2-5H2,1H3/t24?,25?,28-,30?,31?;18?,19?,23-,24?,25?;/m01./s1.
What are the key properties of 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane?
4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane has a molecular weight of 919.35 g/mol, XLogP of 12.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 162122103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).