tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate

C27H34IN7O3 — CID 139512148

IUPACtert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2cnccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C27H34IN7O3/c1-26(2,3)38-25(36)32-22-18-15-29-10-7-17(18)14-27(22)8-11-34(12-9-27)19-16-30-21-23(28)33-35(24(21)31-19)20-6-4-5-13-37-20/h7,10,15-16,20,22H,4-6,8-9,11-14H2,1-3H3,(H,32,36)/t20?,22-/m0/s1
InChIKeyUOIXJBPHOINKGM-IAXKEJLGSA-N
MW631.52 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate

tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate (PubChem CID 139512148) has the molecular formula C27H34IN7O3 and a molecular weight of 631.52 g/mol. Its IUPAC name is tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate
PubChem CID139512148
Molecular FormulaC27H34IN7O3
Molecular Weight631.52 g/mol
Exact Mass631.18
IUPAC Nametert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2cnccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C27H34IN7O3/c1-26(2,3)38-25(36)32-22-18-15-29-10-7-17(18)14-27(22)8-11-34(12-9-27)19-16-30-21-23(28)33-35(24(21)31-19)20-6-4-5-13-37-20/h7,10,15-16,20,22H,4-6,8-9,11-14H2,1-3H3,(H,32,36)/t20?,22-/m0/s1
InChIKeyUOIXJBPHOINKGM-IAXKEJLGSA-N
XLogP4.93
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate with MolForge

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Related Compounds

US10023576, Example 11
CID 132209468
US10023576, Example 65
CID 130362892
methyl (3S,5R)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate
CID 132210012
US10023576, Example 14
CID 130363043
US10544143, Example 49
CID 138686648
US10023576, Example 1
CID 130362851
US10023576, Example 9
CID 130362871
US10214537, Example 381
CID 132209921
US10214537, Example 304
CID 132210045
methyl 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 142484381
tert-butyl 4-(5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(5-fluoro-6-methylpyridin-2-yl)-1H-imidazol-2-yl)-4-(2-methoxyethyl)piperidine-1-carboxylate
CID 59391789
tert-butyl 1-(6-(1-(tetrahydro-2H-pyran-2-yl)-5-(3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-indazol-3-yl)pyrazin-2-yl)piperidin-4-ylcarbamate
CID 67959786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate (CID 139512148) is tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2cnccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate?
The InChIKey is UOIXJBPHOINKGM-IAXKEJLGSA-N. The full InChI is InChI=1S/C27H34IN7O3/c1-26(2,3)38-25(36)32-22-18-15-29-10-7-17(18)14-27(22)8-11-34(12-9-27)19-16-30-21-23(28)33-35(24(21)31-19)20-6-4-5-13-37-20/h7,10,15-16,20,22H,4-6,8-9,11-14H2,1-3H3,(H,32,36)/t20?,22-/m0/s1.
What are the key properties of tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate?
tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate has a molecular weight of 631.52 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate is sourced from PubChem (CID 139512148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).