[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride

C26H28Cl2N2O3 — CID 175576212

IUPAC[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(Cc3ncccc3Cl)C2)c(OC=O)c1.Cl
InChIInChI=1S/C26H27ClN2O3.ClH/c1-18(2)21-6-3-4-8-25(21)32-20-9-10-22(26(14-20)31-17-30)19-11-13-29(15-19)16-24-23(27)7-5-12-28-24;/h3-10,12,14,17-19H,11,13,15-16H2,1-2H3;1H
InChIKeyFGUJTSGSMOILFX-UHFFFAOYSA-N
MW487.43 g/mol
LogP6.60
Rot. Bonds8

About [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride

[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride (PubChem CID 175576212) has the molecular formula C26H28Cl2N2O3 and a molecular weight of 487.43 g/mol. Its IUPAC name is [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride.

Molecular Properties

Compound Name[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride
PubChem CID175576212
Molecular FormulaC26H28Cl2N2O3
Molecular Weight487.43 g/mol
Exact Mass486.15
IUPAC Name[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(Cc3ncccc3Cl)C2)c(OC=O)c1.Cl
InChIInChI=1S/C26H27ClN2O3.ClH/c1-18(2)21-6-3-4-8-25(21)32-20-9-10-22(26(14-20)31-17-30)19-11-13-29(15-19)16-24-23(27)7-5-12-28-24;/h3-10,12,14,17-19H,11,13,15-16H2,1-2H3;1H
InChIKeyFGUJTSGSMOILFX-UHFFFAOYSA-N
XLogP6.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride?
The IUPAC name of [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride (CID 175576212) is [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride.
What is the SMILES notation for [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride?
The canonical SMILES for [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride is CC(C)c1ccccc1Oc1ccc(C2CCN(Cc3ncccc3Cl)C2)c(OC=O)c1.Cl.
What is the InChIKey of [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride?
The InChIKey is FGUJTSGSMOILFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3.ClH/c1-18(2)21-6-3-4-8-25(21)32-20-9-10-22(26(14-20)31-17-30)19-11-13-29(15-19)16-24-23(27)7-5-12-28-24;/h3-10,12,14,17-19H,11,13,15-16H2,1-2H3;1H.
What are the key properties of [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride?
[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride has a molecular weight of 487.43 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride is sourced from PubChem (CID 175576212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).