[2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate

C26H27ClN2O3 — CID 175576193

IUPAC[2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(Cc3cccc(Cl)n3)C2)c(OC=O)c1
InChIInChI=1S/C26H27ClN2O3/c1-18(2)22-7-3-4-8-24(22)32-21-10-11-23(25(14-21)31-17-30)19-12-13-29(15-19)16-20-6-5-9-26(27)28-20/h3-11,14,17-19H,12-13,15-16H2,1-2H3
InChIKeyNNNKTMQXYCGZIJ-UHFFFAOYSA-N
MW450.97 g/mol
LogP6.18
Rot. Bonds8

About [2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate

[2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate (PubChem CID 175576193) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is [2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate.

Molecular Properties

Compound Name[2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate
PubChem CID175576193
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name[2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(Cc3cccc(Cl)n3)C2)c(OC=O)c1
InChIInChI=1S/C26H27ClN2O3/c1-18(2)22-7-3-4-8-24(22)32-21-10-11-23(25(14-21)31-17-30)19-12-13-29(15-19)16-20-6-5-9-26(27)28-20/h3-11,14,17-19H,12-13,15-16H2,1-2H3
InChIKeyNNNKTMQXYCGZIJ-UHFFFAOYSA-N
XLogP6.18
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate;hydrochloride
CID 175576212
3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde
CID 156814653
[3-[2-methyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 156815282
2,6-dimethylpyridine;3-[2-formyl-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde;methanamine
CID 156815074
(3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine
CID 104976962
(3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone
CID 166683182
5-fluoro-2-[[3-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methyl]pyridine
CID 156815312
[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]methanol
CID 79037993
2-chloro-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 79037923
4-[2-(3,4-dichlorophenoxy)phenyl]-1-methylpiperidine
CID 154280821
5-(2-propan-2-ylphenoxy)-2-[1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]benzamide
CID 156815667
1-[(6-chloro-2-pyridinyl)methyl]-4-cyclopropylpiperazine
CID 79038510

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate?
The IUPAC name of [2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate (CID 175576193) is [2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate.
What is the SMILES notation for [2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate?
The canonical SMILES for [2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate is CC(C)c1ccccc1Oc1ccc(C2CCN(Cc3cccc(Cl)n3)C2)c(OC=O)c1.
What is the InChIKey of [2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate?
The InChIKey is NNNKTMQXYCGZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-18(2)22-7-3-4-8-24(22)32-21-10-11-23(25(14-21)31-17-30)19-12-13-29(15-19)16-20-6-5-9-26(27)28-20/h3-11,14,17-19H,12-13,15-16H2,1-2H3.
What are the key properties of [2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate?
[2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate has a molecular weight of 450.97 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl] formate is sourced from PubChem (CID 175576193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).