methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate

C28H27N3O4 — CID 168867011

IUPACmethyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate
SMILESCOC(=O)c1cccc(N2CC(Oc3ccc(COCc4cccnc4)cc3)C2)c1-n1cccc1
InChIInChI=1S/C28H27N3O4/c1-33-28(32)25-7-4-8-26(27(25)30-14-2-3-15-30)31-17-24(18-31)35-23-11-9-21(10-12-23)19-34-20-22-6-5-13-29-16-22/h2-16,24H,17-20H2,1H3
InChIKeyCIVDKBCJVIPPTQ-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.64
Rot. Bonds9

About methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate

methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate (PubChem CID 168867011) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate
PubChem CID168867011
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Namemethyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate
SMILESCOC(=O)c1cccc(N2CC(Oc3ccc(COCc4cccnc4)cc3)C2)c1-n1cccc1
InChIInChI=1S/C28H27N3O4/c1-33-28(32)25-7-4-8-26(27(25)30-14-2-3-15-30)31-17-24(18-31)35-23-11-9-21(10-12-23)19-34-20-22-6-5-13-29-16-22/h2-16,24H,17-20H2,1H3
InChIKeyCIVDKBCJVIPPTQ-UHFFFAOYSA-N
XLogP4.64
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate?
The IUPAC name of methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate (CID 168867011) is methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate.
What is the SMILES notation for methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate?
The canonical SMILES for methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate is COC(=O)c1cccc(N2CC(Oc3ccc(COCc4cccnc4)cc3)C2)c1-n1cccc1.
What is the InChIKey of methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate?
The InChIKey is CIVDKBCJVIPPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-33-28(32)25-7-4-8-26(27(25)30-14-2-3-15-30)31-17-24(18-31)35-23-11-9-21(10-12-23)19-34-20-22-6-5-13-29-16-22/h2-16,24H,17-20H2,1H3.
What are the key properties of methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate?
methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate has a molecular weight of 469.54 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate is sourced from PubChem (CID 168867011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).