butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate

C25H36N2O6 — CID 70578928

IUPACbutyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate
SMILESCCCCOC(=O)Oc1[nH]c(C)c(C)c1OCC(O)CN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C25H36N2O6/c1-4-5-15-31-24(29)33-23-22(18(2)19(3)26-23)32-17-21(28)16-27-13-11-25(30,12-14-27)20-9-7-6-8-10-20/h6-10,21,26,28,30H,4-5,11-17H2,1-3H3
InChIKeyDYGSKYKYFPZPDC-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.67
Rot. Bonds10

About butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate

butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate (PubChem CID 70578928) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate.

Molecular Properties

Compound Namebutyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate
PubChem CID70578928
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Namebutyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate
SMILESCCCCOC(=O)Oc1[nH]c(C)c(C)c1OCC(O)CN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C25H36N2O6/c1-4-5-15-31-24(29)33-23-22(18(2)19(3)26-23)32-17-21(28)16-27-13-11-25(30,12-14-27)20-9-7-6-8-10-20/h6-10,21,26,28,30H,4-5,11-17H2,1-3H3
InChIKeyDYGSKYKYFPZPDC-UHFFFAOYSA-N
XLogP3.67
TPSA104.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate
CID 70531580
ethyl 3-[2-hydroxy-3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrole-2-carboxylate;dihydrochloride
CID 70551733
butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate
CID 10392895
1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride
CID 169431376
2-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]isoindole-1,3-dione
CID 3310729
1-[(2R)-2-hydroxy-3-phenoxypropyl]-4-methylpiperidin-4-ol
CID 59079798
[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] butyl carbonate
CID 173400109
1-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol
CID 69211296
bis(N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylpropanamide);oxalic acid
CID 3048542
1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol
CID 70242410
1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107263583
1-butyl-3-phenylpyrrolidin-3-ol
CID 154183596

Frequently Asked Questions

What is the IUPAC name of butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate?
The IUPAC name of butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate (CID 70578928) is butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate.
What is the SMILES notation for butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate?
The canonical SMILES for butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate is CCCCOC(=O)Oc1[nH]c(C)c(C)c1OCC(O)CN1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate?
The InChIKey is DYGSKYKYFPZPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-4-5-15-31-24(29)33-23-22(18(2)19(3)26-23)32-17-21(28)16-27-13-11-25(30,12-14-27)20-9-7-6-8-10-20/h6-10,21,26,28,30H,4-5,11-17H2,1-3H3.
What are the key properties of butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate?
butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate has a molecular weight of 460.57 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]-4,5-dimethyl-1H-pyrrol-2-yl] carbonate is sourced from PubChem (CID 70578928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).