methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate

C21H26N2O3 — CID 159057349

IUPACmethyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate
SMILESCOC(=O)C(C)=C(C)COC1CC(CCc2ccc3cccnc3n2)C1
InChIInChI=1S/C21H26N2O3/c1-14(15(2)21(24)25-3)13-26-19-11-16(12-19)6-8-18-9-7-17-5-4-10-22-20(17)23-18/h4-5,7,9-10,16,19H,6,8,11-13H2,1-3H3
InChIKeyIREGWJWZMAHZRK-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.87
Rot. Bonds7

About methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate

methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate (PubChem CID 159057349) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate
PubChem CID159057349
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate
SMILESCOC(=O)C(C)=C(C)COC1CC(CCc2ccc3cccnc3n2)C1
InChIInChI=1S/C21H26N2O3/c1-14(15(2)21(24)25-3)13-26-19-11-16(12-19)6-8-18-9-7-17-5-4-10-22-20(17)23-18/h4-5,7,9-10,16,19H,6,8,11-13H2,1-3H3
InChIKeyIREGWJWZMAHZRK-UHFFFAOYSA-N
XLogP3.87
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate?
The IUPAC name of methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate (CID 159057349) is methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate.
What is the SMILES notation for methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate?
The canonical SMILES for methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate is COC(=O)C(C)=C(C)COC1CC(CCc2ccc3cccnc3n2)C1.
What is the InChIKey of methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate?
The InChIKey is IREGWJWZMAHZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(15(2)21(24)25-3)13-26-19-11-16(12-19)6-8-18-9-7-17-5-4-10-22-20(17)23-18/h4-5,7,9-10,16,19H,6,8,11-13H2,1-3H3.
What are the key properties of methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate?
methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate has a molecular weight of 354.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate is sourced from PubChem (CID 159057349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).