5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine

C22H28ClN3O2 — CID 134405112

IUPAC5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine
SMILESCOc1cc(N2CCC(Oc3ccc(N4CCC(C)C4)cc3)CC2)c(Cl)cn1
InChIInChI=1S/C22H28ClN3O2/c1-16-7-10-26(15-16)17-3-5-18(6-4-17)28-19-8-11-25(12-9-19)21-13-22(27-2)24-14-20(21)23/h3-6,13-14,16,19H,7-12,15H2,1-2H3
InChIKeyNZSFGXUAFPQBLS-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.64
Rot. Bonds5

About 5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine

5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine (PubChem CID 134405112) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine
PubChem CID134405112
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine
SMILESCOc1cc(N2CCC(Oc3ccc(N4CCC(C)C4)cc3)CC2)c(Cl)cn1
InChIInChI=1S/C22H28ClN3O2/c1-16-7-10-26(15-16)17-3-5-18(6-4-17)28-19-8-11-25(12-9-19)21-13-22(27-2)24-14-20(21)23/h3-6,13-14,16,19H,7-12,15H2,1-2H3
InChIKeyNZSFGXUAFPQBLS-UHFFFAOYSA-N
XLogP4.64
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

GPR40 agonist 7
CID 118497286
2-[(2S,3S,4R)-4-butoxy-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid
CID 134410102
2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid
CID 134410980
US11261184, Example I-003
CID 138534137
4-[4-(4-Methoxyphenoxy)-1-piperidinyl]pyridine
CID 70754675
1-[4-[2-(4-Chlorophenoxy)ethoxy]phenyl]pyrrole
CID 122177691
1-[4-[2-(3-Chlorophenoxy)ethoxy]phenyl]pyrrole
CID 122177692
1-[4-[3-(4-Chlorophenoxy)propoxy]phenyl]pyrrole
CID 122177768
1-[4-[3-(3-Chlorophenoxy)propoxy]phenyl]pyrrole
CID 122177769
2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid
CID 171346699
2-[(2S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3,3-dimethylpyrrolidin-2-yl]acetic acid
CID 171349187
2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
CID 171350813

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine?
The IUPAC name of 5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine (CID 134405112) is 5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine.
What is the SMILES notation for 5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine?
The canonical SMILES for 5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine is COc1cc(N2CCC(Oc3ccc(N4CCC(C)C4)cc3)CC2)c(Cl)cn1.
What is the InChIKey of 5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine?
The InChIKey is NZSFGXUAFPQBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-16-7-10-26(15-16)17-3-5-18(6-4-17)28-19-8-11-25(12-9-19)21-13-22(27-2)24-14-20(21)23/h3-6,13-14,16,19H,7-12,15H2,1-2H3.
What are the key properties of 5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine?
5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine has a molecular weight of 401.94 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[4-[4-(3-methylpyrrolidin-1-yl)phenoxy]piperidin-1-yl]pyridine is sourced from PubChem (CID 134405112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).