[4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone

C28H32N2O5 — CID 59634121

IUPAC[4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone
SMILESCCc1ccc(COc2ccc(C3CN(C(=O)c4cc(C(CO)CO)ccn4)C3)cc2OC)cc1
InChIInChI=1S/C28H32N2O5/c1-3-19-4-6-20(7-5-19)18-35-26-9-8-21(13-27(26)34-2)23-14-30(15-23)28(33)25-12-22(10-11-29-25)24(16-31)17-32/h4-13,23-24,31-32H,3,14-18H2,1-2H3
InChIKeyMHJMZPDUEIFOTI-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.54
Rot. Bonds10

About [4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone

[4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone (PubChem CID 59634121) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is [4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone
PubChem CID59634121
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name[4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone
SMILESCCc1ccc(COc2ccc(C3CN(C(=O)c4cc(C(CO)CO)ccn4)C3)cc2OC)cc1
InChIInChI=1S/C28H32N2O5/c1-3-19-4-6-20(7-5-19)18-35-26-9-8-21(13-27(26)34-2)23-14-30(15-23)28(33)25-12-22(10-11-29-25)24(16-31)17-32/h4-13,23-24,31-32H,3,14-18H2,1-2H3
InChIKeyMHJMZPDUEIFOTI-UHFFFAOYSA-N
XLogP3.54
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
CID 49806372
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 9119439
2-[[Acetyl[3-methoxy-4-(tetradecyloxy)benzoyl]amino]methyl]-1-methylpyridinium iodide
CID 10100640
2-[[Acetyl[3-methoxy-4-(tetradecyloxy)benzoyl]amino]methyl]-1-ethylpyridinium iodide
CID 10394507
4-[2-(2-{3-[4-(4-Ethylbenzyloxy)-3-methoxyphenyl]-azetidine-1-carbonyl}pyridin-4-yloxy)ethyl]piperazin-2-one
CID 49805872
{4-[2-((3R,4R)-3,4-Dihydroxypyrrolidin-1-yl)ethoxy]-pyridin-2-yl}-{3-[4-(4-ethylbenzyloxy)-3-methoxyphenyl]-azetidin-1-yl}-methanone
CID 49805873
[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[[(2R)-2,3-dihydroxypropoxy]methyl]-2-pyridinyl]methanone
CID 49805998
[3-[4-[(4-Cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone
CID 49805999
[3-[3-Methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone
CID 49806001
{3-[4-(4-Cyclopropylbenzyloxy)-3-methoxyphenyl]-azetidin-1-yl}-[4-(3-hydroxy-2,2-bis-hydroxymethylpropoxy-methyl)pyridin-2-yl]-methanone
CID 49806002
[3-[4-[(4-Ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-pyridinyl]methanone
CID 49806125
[4-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone
CID 49806128

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone?
The IUPAC name of [4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone (CID 59634121) is [4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone?
The canonical SMILES for [4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone is CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(C(CO)CO)ccn4)C3)cc2OC)cc1.
What is the InChIKey of [4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone?
The InChIKey is MHJMZPDUEIFOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-3-19-4-6-20(7-5-19)18-35-26-9-8-21(13-27(26)34-2)23-14-30(15-23)28(33)25-12-22(10-11-29-25)24(16-31)17-32/h4-13,23-24,31-32H,3,14-18H2,1-2H3.
What are the key properties of [4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone?
[4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone has a molecular weight of 476.57 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dihydroxypropan-2-yl)-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 59634121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).