ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate

C21H26N2O5 — CID 156517365

IUPACethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate
SMILESCCOC(=O)c1oc2c(c1C)-c1nn(CC3COCCO3)cc1C1(CCC1)C2
InChIInChI=1S/C21H26N2O5/c1-3-26-20(24)19-13(2)17-16(28-19)9-21(5-4-6-21)15-11-23(22-18(15)17)10-14-12-25-7-8-27-14/h11,14H,3-10,12H2,1-2H3
InChIKeyPCNCRBZXYUSGAP-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.02
Rot. Bonds4

About ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate

ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate (PubChem CID 156517365) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate
PubChem CID156517365
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nameethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate
SMILESCCOC(=O)c1oc2c(c1C)-c1nn(CC3COCCO3)cc1C1(CCC1)C2
InChIInChI=1S/C21H26N2O5/c1-3-26-20(24)19-13(2)17-16(28-19)9-21(5-4-6-21)15-11-23(22-18(15)17)10-14-12-25-7-8-27-14/h11,14H,3-10,12H2,1-2H3
InChIKeyPCNCRBZXYUSGAP-UHFFFAOYSA-N
XLogP3.02
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate?
The IUPAC name of ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate (CID 156517365) is ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate.
What is the SMILES notation for ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate?
The canonical SMILES for ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate is CCOC(=O)c1oc2c(c1C)-c1nn(CC3COCCO3)cc1C1(CCC1)C2.
What is the InChIKey of ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate?
The InChIKey is PCNCRBZXYUSGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-3-26-20(24)19-13(2)17-16(28-19)9-21(5-4-6-21)15-11-23(22-18(15)17)10-14-12-25-7-8-27-14/h11,14H,3-10,12H2,1-2H3.
What are the key properties of ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate?
ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dioxan-2-ylmethyl)-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxylate is sourced from PubChem (CID 156517365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).