methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate

C21H29N3O4 — CID 154623696

IUPACmethyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate
SMILESCCN(c1c(C)c(C(=O)OC)cc2c1cnn2C)C1CCC2(CC1)OCCO2
InChIInChI=1S/C21H29N3O4/c1-5-24(15-6-8-21(9-7-15)27-10-11-28-21)19-14(2)16(20(25)26-4)12-18-17(19)13-22-23(18)3/h12-13,15H,5-11H2,1-4H3
InChIKeySEBHLGLAVXMZGH-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate

methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate (PubChem CID 154623696) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate
PubChem CID154623696
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namemethyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate
SMILESCCN(c1c(C)c(C(=O)OC)cc2c1cnn2C)C1CCC2(CC1)OCCO2
InChIInChI=1S/C21H29N3O4/c1-5-24(15-6-8-21(9-7-15)27-10-11-28-21)19-14(2)16(20(25)26-4)12-18-17(19)13-22-23(18)3/h12-13,15H,5-11H2,1-4H3
InChIKeySEBHLGLAVXMZGH-UHFFFAOYSA-N
XLogP3.18
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate?
The IUPAC name of methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate (CID 154623696) is methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate.
What is the SMILES notation for methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate?
The canonical SMILES for methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate is CCN(c1c(C)c(C(=O)OC)cc2c1cnn2C)C1CCC2(CC1)OCCO2.
What is the InChIKey of methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate?
The InChIKey is SEBHLGLAVXMZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-5-24(15-6-8-21(9-7-15)27-10-11-28-21)19-14(2)16(20(25)26-4)12-18-17(19)13-22-23(18)3/h12-13,15H,5-11H2,1-4H3.
What are the key properties of methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate?
methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate is sourced from PubChem (CID 154623696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).