tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate

C24H26N4O4 — CID 122373259

IUPACtert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate
SMILESCN1C(=O)[C@@]2(c3ccccc31)N(C(=O)OC(C)(C)C)[C@H](c1ccccc1)N1CCC(=O)N12
InChIInChI=1S/C24H26N4O4/c1-23(2,3)32-22(31)27-20(16-10-6-5-7-11-16)26-15-14-19(29)28(26)24(27)17-12-8-9-13-18(17)25(4)21(24)30/h5-13,20H,14-15H2,1-4H3/t20-,24+/m1/s1
InChIKeyRVDVXOWOJZMPEI-YKSBVNFPSA-N
MW434.50 g/mol
LogP3.21
Rot. Bonds1

About tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate

tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate (PubChem CID 122373259) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate
PubChem CID122373259
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Nametert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate
SMILESCN1C(=O)[C@@]2(c3ccccc31)N(C(=O)OC(C)(C)C)[C@H](c1ccccc1)N1CCC(=O)N12
InChIInChI=1S/C24H26N4O4/c1-23(2,3)32-22(31)27-20(16-10-6-5-7-11-16)26-15-14-19(29)28(26)24(27)17-12-8-9-13-18(17)25(4)21(24)30/h5-13,20H,14-15H2,1-4H3/t20-,24+/m1/s1
InChIKeyRVDVXOWOJZMPEI-YKSBVNFPSA-N
XLogP3.21
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate with MolForge

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Related Compounds

1-O'-tert-butyl 7-O-ethyl (5S,6R,7R)-2',3-dioxo-5-phenylspiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,3'-indole]-1',7-dicarboxylate
CID 102431276
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tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
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(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate (CID 122373259) is tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate is CN1C(=O)[C@@]2(c3ccccc31)N(C(=O)OC(C)(C)C)[C@H](c1ccccc1)N1CCC(=O)N12.
What is the InChIKey of tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate?
The InChIKey is RVDVXOWOJZMPEI-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-23(2,3)32-22(31)27-20(16-10-6-5-7-11-16)26-15-14-19(29)28(26)24(27)17-12-8-9-13-18(17)25(4)21(24)30/h5-13,20H,14-15H2,1-4H3/t20-,24+/m1/s1.
What are the key properties of tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate?
tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S)-1'-methyl-2',5-dioxo-1-phenylspiro[6,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 122373259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).