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

C26H30N4O3 — CID 122194526

IUPAC[(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCc1cc(C(=O)N2CCC3(CCN(C(=O)O[C@H](C)c4ccccc4)C3)CC2)cc2cn[nH]c12
InChIInChI=1S/C26H30N4O3/c1-18-14-21(15-22-16-27-28-23(18)22)24(31)29-11-8-26(9-12-29)10-13-30(17-26)25(32)33-19(2)20-6-4-3-5-7-20/h3-7,14-16,19H,8-13,17H2,1-2H3,(H,27,28)/t19-/m1/s1
InChIKeyJFJFSDOXASOCAD-LJQANCHMSA-N
MW446.55 g/mol
LogP4.70
Rot. Bonds3

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

[(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 122194526) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID122194526
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name[(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCc1cc(C(=O)N2CCC3(CCN(C(=O)O[C@H](C)c4ccccc4)C3)CC2)cc2cn[nH]c12
InChIInChI=1S/C26H30N4O3/c1-18-14-21(15-22-16-27-28-23(18)22)24(31)29-11-8-26(9-12-29)10-13-30(17-26)25(32)33-19(2)20-6-4-3-5-7-20/h3-7,14-16,19H,8-13,17H2,1-2H3,(H,27,28)/t19-/m1/s1
InChIKeyJFJFSDOXASOCAD-LJQANCHMSA-N
XLogP4.70
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of [(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 122194526) is [(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for [(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for [(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is Cc1cc(C(=O)N2CCC3(CCN(C(=O)O[C@H](C)c4ccccc4)C3)CC2)cc2cn[nH]c12.
What is the InChIKey of [(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is JFJFSDOXASOCAD-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-14-21(15-22-16-27-28-23(18)22)24(31)29-11-8-26(9-12-29)10-13-30(17-26)25(32)33-19(2)20-6-4-3-5-7-20/h3-7,14-16,19H,8-13,17H2,1-2H3,(H,27,28)/t19-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
[(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 122194526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).