2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

C24H34N4O3 — CID 91936973

IUPAC2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)OCC(C)(C)C)[C@H]3C)cc2cn[nH]c12
InChIInChI=1S/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeyZOGULHIZBGRKQX-KRWDZBQOSA-N
MW426.56 g/mol
LogP4.37
Rot. Bonds2

About 2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 91936973) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID91936973
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)OCC(C)(C)C)[C@H]3C)cc2cn[nH]c12
InChIInChI=1S/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeyZOGULHIZBGRKQX-KRWDZBQOSA-N
XLogP4.37
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 91936973) is 2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is Cc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)OCC(C)(C)C)[C@H]3C)cc2cn[nH]c12.
What is the InChIKey of 2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is ZOGULHIZBGRKQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/m0/s1.
What are the key properties of 2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 91936973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).