methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C27H29N7O3 — CID 174222966

IUPACmethyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)N1CC2(C1)CN(c1ccc(-c3n[nH]c4ccc(OC(C)c5c(C)cnnc5C)cc34)cn1)C2
InChIInChI=1S/C27H29N7O3/c1-16-10-29-30-17(2)24(16)18(3)37-20-6-7-22-21(9-20)25(32-31-22)19-5-8-23(28-11-19)33-12-27(13-33)14-34(15-27)26(35)36-4/h5-11,18H,12-15H2,1-4H3,(H,31,32)
InChIKeyFYSWRJTZQOHOOU-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.06
Rot. Bonds5

About methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 174222966) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID174222966
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Namemethyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)N1CC2(C1)CN(c1ccc(-c3n[nH]c4ccc(OC(C)c5c(C)cnnc5C)cc34)cn1)C2
InChIInChI=1S/C27H29N7O3/c1-16-10-29-30-17(2)24(16)18(3)37-20-6-7-22-21(9-20)25(32-31-22)19-5-8-23(28-11-19)33-12-27(13-33)14-34(15-27)26(35)36-4/h5-11,18H,12-15H2,1-4H3,(H,31,32)
InChIKeyFYSWRJTZQOHOOU-UHFFFAOYSA-N
XLogP4.06
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 174222966) is methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is COC(=O)N1CC2(C1)CN(c1ccc(-c3n[nH]c4ccc(OC(C)c5c(C)cnnc5C)cc34)cn1)C2.
What is the InChIKey of methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is FYSWRJTZQOHOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-16-10-29-30-17(2)24(16)18(3)37-20-6-7-22-21(9-20)25(32-31-22)19-5-8-23(28-11-19)33-12-27(13-33)14-34(15-27)26(35)36-4/h5-11,18H,12-15H2,1-4H3,(H,31,32).
What are the key properties of methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 499.58 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 174222966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).