[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C22H26ClN3O2 — CID 11718278

IUPAC[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OCc2ccc(Cl)nc2)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C22H26ClN3O2/c23-21-10-5-17(14-24-21)16-28-20-8-6-18(7-9-20)22(27)26-13-3-4-19(26)15-25-11-1-2-12-25/h5-10,14,19H,1-4,11-13,15-16H2/t19-/m0/s1
InChIKeyDMULDFDWNZTLIJ-IBGZPJMESA-N
MW399.92 g/mol
LogP4.01
Rot. Bonds6

About [4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 11718278) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is [4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID11718278
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OCc2ccc(Cl)nc2)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C22H26ClN3O2/c23-21-10-5-17(14-24-21)16-28-20-8-6-18(7-9-20)22(27)26-13-3-4-19(26)15-25-11-1-2-12-25/h5-10,14,19H,1-4,11-13,15-16H2/t19-/m0/s1
InChIKeyDMULDFDWNZTLIJ-IBGZPJMESA-N
XLogP4.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methanone
CID 11640613
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone
CID 11634663
[4-(pyridin-2-ylmethoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617548
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11959935
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424
5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile
CID 11560296
[4-[3-(cyclopentylamino)propoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640628
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 119632417
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 11718278) is [4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(OCc2ccc(Cl)nc2)cc1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DMULDFDWNZTLIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClN3O2/c23-21-10-5-17(14-24-21)16-28-20-8-6-18(7-9-20)22(27)26-13-3-4-19(26)15-25-11-1-2-12-25/h5-10,14,19H,1-4,11-13,15-16H2/t19-/m0/s1.
What are the key properties of [4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 399.92 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11718278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).