[(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C25H28N4O3 — CID 122194522

IUPAC[(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(C(=O)O[C@H](C)c2ccccc2)C3)cc2cn[nH]c12
InChIInChI=1S/C25H28N4O3/c1-17-12-20(13-21-14-26-27-22(17)21)23(30)28-10-8-25(9-11-28)15-29(16-25)24(31)32-18(2)19-6-4-3-5-7-19/h3-7,12-14,18H,8-11,15-16H2,1-2H3,(H,26,27)/t18-/m1/s1
InChIKeyQWYDQOKOJKECFO-GOSISDBHSA-N
MW432.52 g/mol
LogP4.31
Rot. Bonds3

About [(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

[(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 122194522) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID122194522
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name[(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(C(=O)O[C@H](C)c2ccccc2)C3)cc2cn[nH]c12
InChIInChI=1S/C25H28N4O3/c1-17-12-20(13-21-14-26-27-22(17)21)23(30)28-10-8-25(9-11-28)15-29(16-25)24(31)32-18(2)19-6-4-3-5-7-19/h3-7,12-14,18H,8-11,15-16H2,1-2H3,(H,26,27)/t18-/m1/s1
InChIKeyQWYDQOKOJKECFO-GOSISDBHSA-N
XLogP4.31
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of [(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 122194522) is [(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for [(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for [(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)O[C@H](C)c2ccccc2)C3)cc2cn[nH]c12.
What is the InChIKey of [(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is QWYDQOKOJKECFO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-12-20(13-21-14-26-27-22(17)21)23(30)28-10-8-25(9-11-28)15-29(16-25)24(31)32-18(2)19-6-4-3-5-7-19/h3-7,12-14,18H,8-11,15-16H2,1-2H3,(H,26,27)/t18-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
[(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 7-(7-methyl-1H-indazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 122194522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).