1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol

C22H33N3O2 — CID 54360896

IUPAC1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol
SMILESCCCCN1CC[C@H](c2ccc(N(C)C)cc2)[C@@H](Cn2c(O)ccc2O)C1
InChIInChI=1S/C22H33N3O2/c1-4-5-13-24-14-12-20(17-6-8-19(9-7-17)23(2)3)18(15-24)16-25-21(26)10-11-22(25)27/h6-11,18,20,26-27H,4-5,12-16H2,1-3H3/t18-,20-/m1/s1
InChIKeyUMKNUXONYBFFPF-UYAOXDASSA-N
MW371.53 g/mol
LogP3.87
Rot. Bonds7

About 1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol

1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol (PubChem CID 54360896) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol
PubChem CID54360896
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol
SMILESCCCCN1CC[C@H](c2ccc(N(C)C)cc2)[C@@H](Cn2c(O)ccc2O)C1
InChIInChI=1S/C22H33N3O2/c1-4-5-13-24-14-12-20(17-6-8-19(9-7-17)23(2)3)18(15-24)16-25-21(26)10-11-22(25)27/h6-11,18,20,26-27H,4-5,12-16H2,1-3H3/t18-,20-/m1/s1
InChIKeyUMKNUXONYBFFPF-UYAOXDASSA-N
XLogP3.87
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol (CID 54360896) is 1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol is CCCCN1CC[C@H](c2ccc(N(C)C)cc2)[C@@H](Cn2c(O)ccc2O)C1.
What is the InChIKey of 1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol?
The InChIKey is UMKNUXONYBFFPF-UYAOXDASSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-4-5-13-24-14-12-20(17-6-8-19(9-7-17)23(2)3)18(15-24)16-25-21(26)10-11-22(25)27/h6-11,18,20,26-27H,4-5,12-16H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of 1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol?
1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol has a molecular weight of 371.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 54360896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).