(4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol

C27H39NO — CID 11079747

IUPAC(4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol
SMILESCC(C)C[C@H](N1CCCCC1)C(O)(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C27H39NO/c1-23(2)22-26(28-20-10-5-11-21-28)27(29,18-16-24-12-6-3-7-13-24)19-17-25-14-8-4-9-15-25/h3-4,6-9,12-15,23,26,29H,5,10-11,16-22H2,1-2H3/t26-/m0/s1
InChIKeyORQSFXIAGMPIQL-SANMLTNESA-N
MW393.62 g/mol
LogP5.88
Rot. Bonds10

About (4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol

(4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol (PubChem CID 11079747) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is (4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol.

Molecular Properties

Compound Name(4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol
PubChem CID11079747
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name(4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol
SMILESCC(C)C[C@H](N1CCCCC1)C(O)(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C27H39NO/c1-23(2)22-26(28-20-10-5-11-21-28)27(29,18-16-24-12-6-3-7-13-24)19-17-25-14-8-4-9-15-25/h3-4,6-9,12-15,23,26,29H,5,10-11,16-22H2,1-2H3/t26-/m0/s1
InChIKeyORQSFXIAGMPIQL-SANMLTNESA-N
XLogP5.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol?
The IUPAC name of (4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol (CID 11079747) is (4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol.
What is the SMILES notation for (4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol?
The canonical SMILES for (4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol is CC(C)C[C@H](N1CCCCC1)C(O)(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of (4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol?
The InChIKey is ORQSFXIAGMPIQL-SANMLTNESA-N. The full InChI is InChI=1S/C27H39NO/c1-23(2)22-26(28-20-10-5-11-21-28)27(29,18-16-24-12-6-3-7-13-24)19-17-25-14-8-4-9-15-25/h3-4,6-9,12-15,23,26,29H,5,10-11,16-22H2,1-2H3/t26-/m0/s1.
What are the key properties of (4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol?
(4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol has a molecular weight of 393.62 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-1-phenyl-3-(2-phenylethyl)-4-piperidin-1-ylheptan-3-ol is sourced from PubChem (CID 11079747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).