methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate

C25H33N5O4S — CID 155623278

IUPACmethyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1cnc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C25H33N5O4S/c1-24(2,3)34-23(32)27-21-18-8-6-5-7-17(18)15-25(21)10-12-30(13-11-25)22-26-16-19(28-29-22)35-14-9-20(31)33-4/h5-8,16,21H,9-15H2,1-4H3,(H,27,32)/t21-/m1/s1
InChIKeyBVWCBCIDQQHMCA-OAQYLSRUSA-N
MW499.64 g/mol
LogP3.94
Rot. Bonds6

About methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate

methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate (PubChem CID 155623278) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate
PubChem CID155623278
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Namemethyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1cnc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C25H33N5O4S/c1-24(2,3)34-23(32)27-21-18-8-6-5-7-17(18)15-25(21)10-12-30(13-11-25)22-26-16-19(28-29-22)35-14-9-20(31)33-4/h5-8,16,21H,9-15H2,1-4H3,(H,27,32)/t21-/m1/s1
InChIKeyBVWCBCIDQQHMCA-OAQYLSRUSA-N
XLogP3.94
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 155623276
methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
CID 155774173
sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate
CID 159788522
5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylic acid
CID 175463003
methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
CID 149011664
methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate
CID 155774243
tert-butyl N-[(1S)-1'-(5-cyclopentyloxypyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 155774245
tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 149051861
sodium;2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone;2-bromo-1-(4-methylphenyl)ethanone;tert-butyl N-[(1S)-1'-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;formic acid;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate
CID 162212180
methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate
CID 166465244
tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 155774127
4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride
CID 161078254

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate (CID 155623278) is methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate is COC(=O)CCSc1cnc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)nn1.
What is the InChIKey of methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate?
The InChIKey is BVWCBCIDQQHMCA-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-24(2,3)34-23(32)27-21-18-8-6-5-7-17(18)15-25(21)10-12-30(13-11-25)22-26-16-19(28-29-22)35-14-9-20(31)33-4/h5-8,16,21H,9-15H2,1-4H3,(H,27,32)/t21-/m1/s1.
What are the key properties of methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate?
methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate has a molecular weight of 499.64 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate is sourced from PubChem (CID 155623278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).