tert-butyl 3-[(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 142730909

IUPACtert-butyl 3-[(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)N1CCCC(CN2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C15H23IN6O2/c1-15(2,3)24-14(23)21-6-4-5-10(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)
InChIKeyRQPUDAUHGOPKBF-UHFFFAOYSA-N
MW446.29 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl 3-[(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 3-[(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 142730909) has the molecular formula C15H23IN6O2 and a molecular weight of 446.29 g/mol. Its IUPAC name is tert-butyl 3-[(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 3-[(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 CID142730909
Molecular FormulaC15H23IN6O2
Molecular Weight446.29 g/mol
Exact Mass446.09
IUPAC Nametert-butyl 3-[(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)N1CCCC(CN2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C15H23IN6O2/c1-15(2,3)24-14(23)21-6-4-5-10(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)
InChIKeyRQPUDAUHGOPKBF-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 3-[(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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Related Compounds

CID 58423683
CID 58423683
CID 76782548
CID 76782548
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CID 139514651
CID 142719397
CID 142719397
CID 142719402
CID 142719402
CID 142719403
CID 142719403
CID 142719414
CID 142719414
CID 142730908
CID 142730908
CID 142730911
CID 142730911
CID 142730915
CID 142730915
CID 142730916
CID 142730916
CID 142730918
CID 142730918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(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 3-[(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 142730909) is tert-butyl 3-[(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 3-[(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 3-[(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)N1CCCC(CN2N=Ic3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[(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 RQPUDAUHGOPKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN6O2/c1-15(2,3)24-14(23)21-6-4-5-10(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 3-[(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 3-[(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 3-[(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 142730909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).