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

C12H15IN6O — CID 142730925

IUPAC1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2N=Ic3c(N)ncnc32)CC1
InChIInChI=1S/C12H15IN6O/c1-2-9(20)18-5-3-8(4-6-18)19-12-10(13-17-19)11(14)15-7-16-12/h2,7-8H,1,3-6H2,(H2,14,15,16)
InChIKeyVKMLVFHJQQCSHD-UHFFFAOYSA-N
MW386.20 g/mol
LogP1.29
Rot. Bonds2

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

1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 142730925) has the molecular formula C12H15IN6O and a molecular weight of 386.20 g/mol. Its IUPAC name is 1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID142730925
Molecular FormulaC12H15IN6O
Molecular Weight386.20 g/mol
Exact Mass386.04
IUPAC Name1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2N=Ic3c(N)ncnc32)CC1
InChIInChI=1S/C12H15IN6O/c1-2-9(20)18-5-3-8(4-6-18)19-12-10(13-17-19)11(14)15-7-16-12/h2,7-8H,1,3-6H2,(H2,14,15,16)
InChIKeyVKMLVFHJQQCSHD-UHFFFAOYSA-N
XLogP1.29
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 51.29
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-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one (CID 142730925) is 1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2N=Ic3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VKMLVFHJQQCSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN6O/c1-2-9(20)18-5-3-8(4-6-18)19-12-10(13-17-19)11(14)15-7-16-12/h2,7-8H,1,3-6H2,(H2,14,15,16).
What are the key properties of 1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one?
1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 386.20 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142730925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).