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

C23H32N2O5 — CID 70531580

IUPAC[3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate
SMILESCOC(=O)Oc1[nH]c(C)c(C)c1OCCCCN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C23H32N2O5/c1-17-18(2)24-21(30-22(26)28-3)20(17)29-16-8-7-13-25-14-11-23(27,12-15-25)19-9-5-4-6-10-19/h4-6,9-10,24,27H,7-8,11-16H2,1-3H3
InChIKeyARRZNKDNKSNCKN-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.92
Rot. Bonds8

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

[3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate (PubChem CID 70531580) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is [3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate.

Molecular Properties

Compound Name[3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate
PubChem CID70531580
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name[3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate
SMILESCOC(=O)Oc1[nH]c(C)c(C)c1OCCCCN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C23H32N2O5/c1-17-18(2)24-21(30-22(26)28-3)20(17)29-16-8-7-13-25-14-11-23(27,12-15-25)19-9-5-4-6-10-19/h4-6,9-10,24,27H,7-8,11-16H2,1-3H3
InChIKeyARRZNKDNKSNCKN-UHFFFAOYSA-N
XLogP3.92
TPSA84.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate?
The IUPAC name of [3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate (CID 70531580) is [3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate.
What is the SMILES notation for [3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate?
The canonical SMILES for [3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate is COC(=O)Oc1[nH]c(C)c(C)c1OCCCCN1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of [3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate?
The InChIKey is ARRZNKDNKSNCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-17-18(2)24-21(30-22(26)28-3)20(17)29-16-8-7-13-25-14-11-23(27,12-15-25)19-9-5-4-6-10-19/h4-6,9-10,24,27H,7-8,11-16H2,1-3H3.
What are the key properties of [3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate?
[3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate has a molecular weight of 416.52 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butoxy]-4,5-dimethyl-1H-pyrrol-2-yl] methyl carbonate is sourced from PubChem (CID 70531580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).