1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one

C13H17IN6O — CID 142730920

IUPAC1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(CN2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C13H17IN6O/c1-2-10(21)19-5-3-4-9(6-19)7-20-13-11(14-18-20)12(15)16-8-17-13/h2,8-9H,1,3-7H2,(H2,15,16,17)
InChIKeyVUBOOVXZACCIKN-UHFFFAOYSA-N
MW400.22 g/mol
LogP1.54
Rot. Bonds3

About 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142730920) has the molecular formula C13H17IN6O and a molecular weight of 400.22 g/mol. Its IUPAC name is 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID142730920
Molecular FormulaC13H17IN6O
Molecular Weight400.22 g/mol
Exact Mass400.05
IUPAC Name1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(CN2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C13H17IN6O/c1-2-10(21)19-5-3-4-9(6-19)7-20-13-11(14-18-20)12(15)16-8-17-13/h2,8-9H,1,3-7H2,(H2,15,16,17)
InChIKeyVUBOOVXZACCIKN-UHFFFAOYSA-N
XLogP1.54
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one (CID 142730920) is 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(CN2N=Ic3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VUBOOVXZACCIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN6O/c1-2-10(21)19-5-3-4-9(6-19)7-20-13-11(14-18-20)12(15)16-8-17-13/h2,8-9H,1,3-7H2,(H2,15,16,17).
What are the key properties of 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 400.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142730920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).