tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C46H48ClN9O3 — CID 139512202

IUPACtert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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(Nc4ccnc(N=C(c5ccccc5)c5ccccc5)c4Cl)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C46H48ClN9O3/c1-45(2,3)59-44(57)53-40-33-19-11-10-18-32(33)28-46(40)22-25-55(26-23-46)35-29-49-39-42(54-56(43(39)51-35)36-20-12-13-27-58-36)50-34-21-24-48-41(37(34)47)52-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31/h4-11,14-19,21,24,29,36,40H,12-13,20,22-23,25-28H2,1-3H3,(H,53,57)(H,48,50,54)/t36?,40-/m1/s1
InChIKeyJDEPGYNEHXCDBI-CKIGWAMCSA-N
MW810.40 g/mol
LogP9.90
Rot. Bonds8

About tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 139512202) has the molecular formula C46H48ClN9O3 and a molecular weight of 810.40 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID139512202
Molecular FormulaC46H48ClN9O3
Molecular Weight810.40 g/mol
Exact Mass809.36
IUPAC Nametert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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(Nc4ccnc(N=C(c5ccccc5)c5ccccc5)c4Cl)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C46H48ClN9O3/c1-45(2,3)59-44(57)53-40-33-19-11-10-18-32(33)28-46(40)22-25-55(26-23-46)35-29-49-39-42(54-56(43(39)51-35)36-20-12-13-27-58-36)50-34-21-24-48-41(37(34)47)52-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31/h4-11,14-19,21,24,29,36,40H,12-13,20,22-23,25-28H2,1-3H3,(H,53,57)(H,48,50,54)/t36?,40-/m1/s1
InChIKeyJDEPGYNEHXCDBI-CKIGWAMCSA-N
XLogP9.90
TPSA131.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.40
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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-[[2-(benzhydrylideneamino)-3-chloro-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 139512202) is tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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(Nc4ccnc(N=C(c5ccccc5)c5ccccc5)c4Cl)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is JDEPGYNEHXCDBI-CKIGWAMCSA-N. The full InChI is InChI=1S/C46H48ClN9O3/c1-45(2,3)59-44(57)53-40-33-19-11-10-18-32(33)28-46(40)22-25-55(26-23-46)35-29-49-39-42(54-56(43(39)51-35)36-20-12-13-27-58-36)50-34-21-24-48-41(37(34)47)52-38(30-14-6-4-7-15-30)31-16-8-5-9-17-31/h4-11,14-19,21,24,29,36,40H,12-13,20,22-23,25-28H2,1-3H3,(H,53,57)(H,48,50,54)/t36?,40-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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 810.40 g/mol, XLogP of 9.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-3-chloro-4-pyridinyl]amino]-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 139512202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).