[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone

C29H32N2O4 — CID 59633920

IUPAC[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone
SMILESCOc1cc(C2CN(C(=O)c3cc(CCCO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIInChI=1S/C29H32N2O4/c1-34-28-16-24(10-11-27(28)35-19-21-4-6-22(7-5-21)23-8-9-23)25-17-31(18-25)29(33)26-15-20(3-2-14-32)12-13-30-26/h4-7,10-13,15-16,23,25,32H,2-3,8-9,14,17-19H2,1H3
InChIKeyDATSTYBYLACFRA-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.71
Rot. Bonds10

About [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone

[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone (PubChem CID 59633920) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone
PubChem CID59633920
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone
SMILESCOc1cc(C2CN(C(=O)c3cc(CCCO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIInChI=1S/C29H32N2O4/c1-34-28-16-24(10-11-27(28)35-19-21-4-6-22(7-5-21)23-8-9-23)25-17-31(18-25)29(33)26-15-20(3-2-14-32)12-13-30-26/h4-7,10-13,15-16,23,25,32H,2-3,8-9,14,17-19H2,1H3
InChIKeyDATSTYBYLACFRA-UHFFFAOYSA-N
XLogP4.71
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone?
The IUPAC name of [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone (CID 59633920) is [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone.
What is the SMILES notation for [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone?
The canonical SMILES for [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone is COc1cc(C2CN(C(=O)c3cc(CCCO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1.
What is the InChIKey of [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone?
The InChIKey is DATSTYBYLACFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-34-28-16-24(10-11-27(28)35-19-21-4-6-22(7-5-21)23-8-9-23)25-17-31(18-25)29(33)26-15-20(3-2-14-32)12-13-30-26/h4-7,10-13,15-16,23,25,32H,2-3,8-9,14,17-19H2,1H3.
What are the key properties of [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone?
[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone has a molecular weight of 472.59 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-(3-hydroxypropyl)-2-pyridinyl]methanone is sourced from PubChem (CID 59633920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).