[1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid

C37H45N7O4 — CID 175088426

IUPAC[1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCc5cc(O)ccc54)nn(C4CCCCO4)c3n1)CC2)NC(=O)O
InChIInChI=1S/C37H45N7O4/c1-36(2,40-35(46)47)22-28-27-10-4-3-8-25(27)21-37(28)14-17-42(18-15-37)30-23-38-32-33(39-30)44(31-11-5-6-19-48-31)41-34(32)43-16-7-9-24-20-26(45)12-13-29(24)43/h3-4,8,10,12-13,20,23,28,31,40,45H,5-7,9,11,14-19,21-22H2,1-2H3,(H,46,47)/t28-,31?/m1/s1
InChIKeyXAUPTTUKZOUDIR-ZZTVPSNHSA-N
MW651.81 g/mol
LogP6.68
Rot. Bonds6

About [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid

[1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175088426) has the molecular formula C37H45N7O4 and a molecular weight of 651.81 g/mol. Its IUPAC name is [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid
PubChem CID175088426
Molecular FormulaC37H45N7O4
Molecular Weight651.81 g/mol
Exact Mass651.35
IUPAC Name[1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(C[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCc5cc(O)ccc54)nn(C4CCCCO4)c3n1)CC2)NC(=O)O
InChIInChI=1S/C37H45N7O4/c1-36(2,40-35(46)47)22-28-27-10-4-3-8-25(27)21-37(28)14-17-42(18-15-37)30-23-38-32-33(39-30)44(31-11-5-6-19-48-31)41-34(32)43-16-7-9-24-20-26(45)12-13-29(24)43/h3-4,8,10,12-13,20,23,28,31,40,45H,5-7,9,11,14-19,21-22H2,1-2H3,(H,46,47)/t28-,31?/m1/s1
InChIKeyXAUPTTUKZOUDIR-ZZTVPSNHSA-N
XLogP6.68
TPSA128.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid with MolForge

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Related Compounds

[1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid
CID 175462954
tert-butyl N-[[1-[3-(6-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 134473832
amino-[1-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]-oxidosulfanium
CID 175921132
(R)-N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 155774229
tert-butyl N-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-methyl-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-(3,4-dihydro-2H-1,5-naphthyridin-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-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;methane;5,6,7,8-tetrahydroquinoline
CID 167628779
tert-butyl N-[(3S,4S)-3-methyl-8-[3-(6-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 175838240
tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 135388528
tert-butyl N-[(1S)-1'-[3-[(2,3-dichloro-4-pyridinyl)amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 139512100
1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol
CID 167191183
tert-butyl N-[1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 155774317
[4-methyl-1-[1-(oxan-2-yl)-3-(1-phenylethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methylcarbamic acid
CID 135387857
[1-[3-benzoyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
CID 146592501

Frequently Asked Questions

What is the IUPAC name of [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid (CID 175088426) is [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid is CC(C)(C[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCc5cc(O)ccc54)nn(C4CCCCO4)c3n1)CC2)NC(=O)O.
What is the InChIKey of [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is XAUPTTUKZOUDIR-ZZTVPSNHSA-N. The full InChI is InChI=1S/C37H45N7O4/c1-36(2,40-35(46)47)22-28-27-10-4-3-8-25(27)21-37(28)14-17-42(18-15-37)30-23-38-32-33(39-30)44(31-11-5-6-19-48-31)41-34(32)43-16-7-9-24-20-26(45)12-13-29(24)43/h3-4,8,10,12-13,20,23,28,31,40,45H,5-7,9,11,14-19,21-22H2,1-2H3,(H,46,47)/t28-,31?/m1/s1.
What are the key properties of [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid?
[1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 651.81 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S)-1'-[3-(6-hydroxy-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]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175088426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).