1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol

C41H54N2O — CID 44565674

IUPAC1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILESC=C(Cc1ccccc1)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C41H54N2O/c1-33(29-35-17-8-3-9-18-35)40(37-22-12-5-13-23-37)43-31-38(39(32-43)36-20-10-4-11-21-36)30-42-27-25-41(44,26-28-42)24-14-19-34-15-6-2-7-16-34/h2-4,6-11,15-18,20-21,37-40,44H,1,5,12-14,19,22-32H2/t38-,39+,40-/m0/s1
InChIKeyNZJRJRHYDNPSFZ-UHULTCERSA-N
MW590.90 g/mol
LogP8.30
Rot. Bonds12

About 1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol

1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol (PubChem CID 44565674) has the molecular formula C41H54N2O and a molecular weight of 590.90 g/mol. Its IUPAC name is 1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
PubChem CID44565674
Molecular FormulaC41H54N2O
Molecular Weight590.90 g/mol
Exact Mass590.42
IUPAC Name1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILESC=C(Cc1ccccc1)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C41H54N2O/c1-33(29-35-17-8-3-9-18-35)40(37-22-12-5-13-23-37)43-31-38(39(32-43)36-20-10-4-11-21-36)30-42-27-25-41(44,26-28-42)24-14-19-34-15-6-2-7-16-34/h2-4,6-11,15-18,20-21,37-40,44H,1,5,12-14,19,22-32H2/t38-,39+,40-/m0/s1
InChIKeyNZJRJRHYDNPSFZ-UHULTCERSA-N
XLogP8.30
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.90
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The IUPAC name of 1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol (CID 44565674) is 1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol.
What is the SMILES notation for 1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The canonical SMILES for 1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol is C=C(Cc1ccccc1)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The InChIKey is NZJRJRHYDNPSFZ-UHULTCERSA-N. The full InChI is InChI=1S/C41H54N2O/c1-33(29-35-17-8-3-9-18-35)40(37-22-12-5-13-23-37)43-31-38(39(32-43)36-20-10-4-11-21-36)30-42-27-25-41(44,26-28-42)24-14-19-34-15-6-2-7-16-34/h2-4,6-11,15-18,20-21,37-40,44H,1,5,12-14,19,22-32H2/t38-,39+,40-/m0/s1.
What are the key properties of 1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol has a molecular weight of 590.90 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-1-[(1R)-2-benzyl-1-cyclohexylprop-2-enyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol is sourced from PubChem (CID 44565674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).