1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol

C33H48N2O2 — CID 501043

IUPAC1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILESOC[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/t30-,31+,32-/m0/s1
InChIKeyRNBWEUULKWTMAR-QAXCHELISA-N
MW504.76 g/mol
LogP5.49
Rot. Bonds10

About 1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol

1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol (PubChem CID 501043) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 g/mol. Its IUPAC name is 1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
PubChem CID501043
Molecular FormulaC33H48N2O2
Molecular Weight504.76 g/mol
Exact Mass504.37
IUPAC Name1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILESOC[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/t30-,31+,32-/m0/s1
InChIKeyRNBWEUULKWTMAR-QAXCHELISA-N
XLogP5.49
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The IUPAC name of 1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol (CID 501043) is 1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol.
What is the SMILES notation for 1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The canonical SMILES for 1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol is OC[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The InChIKey is RNBWEUULKWTMAR-QAXCHELISA-N. The full InChI is InChI=1S/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/t30-,31+,32-/m0/s1.
What are the key properties of 1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol has a molecular weight of 504.76 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-1-[(1R)-1-cyclohexyl-2-hydroxyethyl]-4-phenylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol is sourced from PubChem (CID 501043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).