tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C37H44FN7O5S — CID 175786527

IUPACtert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCc5cc(S(=O)(=O)F)ccc54)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C37H44FN7O5S/c1-36(2,3)50-35(46)41-32-27-11-5-4-9-25(27)22-37(32)15-18-43(19-16-37)29-23-39-31-33(40-29)45(30-12-6-7-20-49-30)42-34(31)44-17-8-10-24-21-26(51(38,47)48)13-14-28(24)44/h4-5,9,11,13-14,21,23,30,32H,6-8,10,12,15-20,22H2,1-3H3,(H,41,46)/t30?,32-/m1/s1
InChIKeyCLGGYOKQAKGGNO-BDJZEIKTSA-N
MW717.87 g/mol
LogP6.68
Rot. Bonds5

About tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 175786527) has the molecular formula C37H44FN7O5S and a molecular weight of 717.87 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID175786527
Molecular FormulaC37H44FN7O5S
Molecular Weight717.87 g/mol
Exact Mass717.31
IUPAC Nametert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCc5cc(S(=O)(=O)F)ccc54)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C37H44FN7O5S/c1-36(2,3)50-35(46)41-32-27-11-5-4-9-25(27)22-37(32)15-18-43(19-16-37)29-23-39-31-33(40-29)45(30-12-6-7-20-49-30)42-34(31)44-17-8-10-24-21-26(51(38,47)48)13-14-28(24)44/h4-5,9,11,13-14,21,23,30,32H,6-8,10,12,15-20,22H2,1-3H3,(H,41,46)/t30?,32-/m1/s1
InChIKeyCLGGYOKQAKGGNO-BDJZEIKTSA-N
XLogP6.68
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 175786527) is tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCc5cc(S(=O)(=O)F)ccc54)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is CLGGYOKQAKGGNO-BDJZEIKTSA-N. The full InChI is InChI=1S/C37H44FN7O5S/c1-36(2,3)50-35(46)41-32-27-11-5-4-9-25(27)22-37(32)15-18-43(19-16-37)29-23-39-31-33(40-29)45(30-12-6-7-20-49-30)42-34(31)44-17-8-10-24-21-26(51(38,47)48)13-14-28(24)44/h4-5,9,11,13-14,21,23,30,32H,6-8,10,12,15-20,22H2,1-3H3,(H,41,46)/t30?,32-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 717.87 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1'-[3-(6-fluorosulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 175786527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).