tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate

C15H23IN6O2 — CID 142730926

IUPACtert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2N=Ic3c(N)ncnc32)CC1
InChIInChI=1S/C15H23IN6O2/c1-15(2,3)24-14(23)21-6-4-10(5-7-21)8-22-13-11(16-20-22)12(17)18-9-19-13/h9-10H,4-8H2,1-3H3,(H2,17,18,19)
InChIKeyGHZAYPMOVHOUDW-UHFFFAOYSA-N
MW446.29 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate (PubChem CID 142730926) has the molecular formula C15H23IN6O2 and a molecular weight of 446.29 g/mol. Its IUPAC name is tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate
PubChem CID142730926
Molecular FormulaC15H23IN6O2
Molecular Weight446.29 g/mol
Exact Mass446.09
IUPAC Nametert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2N=Ic3c(N)ncnc32)CC1
InChIInChI=1S/C15H23IN6O2/c1-15(2,3)24-14(23)21-6-4-10(5-7-21)8-22-13-11(16-20-22)12(17)18-9-19-13/h9-10H,4-8H2,1-3H3,(H2,17,18,19)
InChIKeyGHZAYPMOVHOUDW-UHFFFAOYSA-N
XLogP2.76
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate (CID 142730926) is tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2N=Ic3c(N)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate?
The InChIKey is GHZAYPMOVHOUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN6O2/c1-15(2,3)24-14(23)21-6-4-10(5-7-21)8-22-13-11(16-20-22)12(17)18-9-19-13/h9-10H,4-8H2,1-3H3,(H2,17,18,19).
What are the key properties of tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate has a molecular weight of 446.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142730926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).