tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C22H30N4O3 — CID 122194528

IUPACtert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3C)cc2cn[nH]c12
InChIInChI=1S/C22H30N4O3/c1-14-10-16(11-17-12-23-24-18(14)17)19(27)25-8-6-22(7-9-25)13-26(15(22)2)20(28)29-21(3,4)5/h10-12,15H,6-9,13H2,1-5H3,(H,23,24)
InChIKeyWRUILKJTHUVLGG-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.73
Rot. Bonds1

About tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 122194528) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID122194528
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3C)cc2cn[nH]c12
InChIInChI=1S/C22H30N4O3/c1-14-10-16(11-17-12-23-24-18(14)17)19(27)25-8-6-22(7-9-25)13-26(15(22)2)20(28)29-21(3,4)5/h10-12,15H,6-9,13H2,1-5H3,(H,23,24)
InChIKeyWRUILKJTHUVLGG-UHFFFAOYSA-N
XLogP3.73
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 122194528) is tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3C)cc2cn[nH]c12.
What is the InChIKey of tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is WRUILKJTHUVLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14-10-16(11-17-12-23-24-18(14)17)19(27)25-8-6-22(7-9-25)13-26(15(22)2)20(28)29-21(3,4)5/h10-12,15H,6-9,13H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 122194528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).