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

C36H43BrN8O3 — CID 155774170

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1Br)c(N1CCCc4ncccc41)nn3C1CCCCO1)CC2
InChIInChI=1S/C36H43BrN8O3/c1-35(2,3)48-34(46)40-29-24-11-5-4-10-23(24)22-36(29)15-19-43(20-16-36)33-30(37)39-28-31(41-33)45(27-14-6-7-21-47-27)42-32(28)44-18-9-12-25-26(44)13-8-17-38-25/h4-5,8,10-11,13,17,27,29H,6-7,9,12,14-16,18-22H2,1-3H3,(H,40,46)/t27?,29-/m1/s1
InChIKeyWFOIQXLXELWLPO-ZBAATNBSSA-N
MW715.70 g/mol
LogP7.18
Rot. Bonds4

About 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'-[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 (PubChem CID 155774170) has the molecular formula C36H43BrN8O3 and a molecular weight of 715.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155774170
Molecular FormulaC36H43BrN8O3
Molecular Weight715.70 g/mol
Exact Mass714.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1Br)c(N1CCCc4ncccc41)nn3C1CCCCO1)CC2
InChIInChI=1S/C36H43BrN8O3/c1-35(2,3)48-34(46)40-29-24-11-5-4-10-23(24)22-36(29)15-19-43(20-16-36)33-30(37)39-28-31(41-33)45(27-14-6-7-21-47-27)42-32(28)44-18-9-12-25-26(44)13-8-17-38-25/h4-5,8,10-11,13,17,27,29H,6-7,9,12,14-16,18-22H2,1-3H3,(H,40,46)/t27?,29-/m1/s1
InChIKeyWFOIQXLXELWLPO-ZBAATNBSSA-N
XLogP7.18
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.70
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

CID 139512149
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CID 146641623
CID 146935712
CID 146935712
CID 149869675
CID 149869675
CID 155774110
CID 155774110
CID 155774168
CID 155774168
CID 155774280
CID 155774280
CID 155774311
CID 155774311
CID 155774317
CID 155774317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 155774170) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1Br)c(N1CCCc4ncccc41)nn3C1CCCCO1)CC2.
What is the InChIKey of 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?
The InChIKey is WFOIQXLXELWLPO-ZBAATNBSSA-N. The full InChI is InChI=1S/C36H43BrN8O3/c1-35(2,3)48-34(46)40-29-24-11-5-4-10-23(24)22-36(29)15-19-43(20-16-36)33-30(37)39-28-31(41-33)45(27-14-6-7-21-47-27)42-32(28)44-18-9-12-25-26(44)13-8-17-38-25/h4-5,8,10-11,13,17,27,29H,6-7,9,12,14-16,18-22H2,1-3H3,(H,40,46)/t27?,29-/m1/s1.
What are the key properties of 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'-[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 has a molecular weight of 715.70 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155774170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).