3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine

C24H31ClN2O3 — CID 68613042

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine
SMILESClc1ccc(COCCCOCC[C@H]2C[C@@H]2c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIInChI=1S/C24H31ClN2O3/c25-21-4-2-18(3-5-21)16-29-10-1-9-28-11-7-19-13-24(19)20-12-23(15-26-14-20)30-17-22-6-8-27-22/h2-5,12,14-15,19,22,24,27H,1,6-11,13,16-17H2/t19-,22-,24-/m0/s1
InChIKeyNENXLSCYHHKLHD-APTRMMRNSA-N
MW430.98 g/mol
LogP4.59
Rot. Bonds13

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine

3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine (PubChem CID 68613042) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine
PubChem CID68613042
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine
SMILESClc1ccc(COCCCOCC[C@H]2C[C@@H]2c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIInChI=1S/C24H31ClN2O3/c25-21-4-2-18(3-5-21)16-29-10-1-9-28-11-7-19-13-24(19)20-12-23(15-26-14-20)30-17-22-6-8-27-22/h2-5,12,14-15,19,22,24,27H,1,6-11,13,16-17H2/t19-,22-,24-/m0/s1
InChIKeyNENXLSCYHHKLHD-APTRMMRNSA-N
XLogP4.59
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]pyridine
CID 68611505
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(2-phenoxyethyl)cyclopropyl]pyridine
CID 59371464
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-pyridin-4-yloxyethyl)cyclopropyl]pyridine
CID 68613299
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1R,2S)-2-propylcyclopropyl]pyridine
CID 59371604
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(2-pyridin-2-yloxyethyl)cyclopropyl]pyridine
CID 59371689
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(4-pyridin-4-ylbutoxymethyl)cyclopropyl]pyridine
CID 68612151
[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol
CID 46190781
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-phenylsulfanylethyl)cyclopropyl]pyridine
CID 68613474
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(pyridin-2-ylmethoxymethyl)cyclopropyl]pyridine
CID 59371451
2-[5-(azetidin-2-ylmethoxy)-3-pyridinyl]-4-(2-phenylmethoxyethyl)pyridine
CID 75168438
N-[2-[(1S,2S)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]acetamide
CID 59371557
3-(4-chlorophenyl)-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyridine
CID 54162908

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine (CID 68613042) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine is Clc1ccc(COCCCOCC[C@H]2C[C@@H]2c2cncc(OC[C@@H]3CCN3)c2)cc1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine?
The InChIKey is NENXLSCYHHKLHD-APTRMMRNSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c25-21-4-2-18(3-5-21)16-29-10-1-9-28-11-7-19-13-24(19)20-12-23(15-26-14-20)30-17-22-6-8-27-22/h2-5,12,14-15,19,22,24,27H,1,6-11,13,16-17H2/t19-,22-,24-/m0/s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine has a molecular weight of 430.98 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-[3-[(4-chlorophenyl)methoxy]propoxy]ethyl]cyclopropyl]pyridine is sourced from PubChem (CID 68613042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).