N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide

C13H17IN6O — CID 142730919

IUPACN-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(N2N=Ic3c(N)ncnc32)CC1
InChIInChI=1S/C13H17IN6O/c1-2-10(21)18-8-3-5-9(6-4-8)20-13-11(14-19-20)12(15)16-7-17-13/h2,7-9H,1,3-6H2,(H,18,21)(H2,15,16,17)
InChIKeyMXEWQJUOWYQJRF-UHFFFAOYSA-N
MW400.22 g/mol
LogP1.73
Rot. Bonds3

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

N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide (PubChem CID 142730919) has the molecular formula C13H17IN6O and a molecular weight of 400.22 g/mol. Its IUPAC name is N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide
PubChem CID142730919
Molecular FormulaC13H17IN6O
Molecular Weight400.22 g/mol
Exact Mass400.05
IUPAC NameN-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(N2N=Ic3c(N)ncnc32)CC1
InChIInChI=1S/C13H17IN6O/c1-2-10(21)18-8-3-5-9(6-4-8)20-13-11(14-19-20)12(15)16-7-17-13/h2,7-9H,1,3-6H2,(H,18,21)(H2,15,16,17)
InChIKeyMXEWQJUOWYQJRF-UHFFFAOYSA-N
XLogP1.73
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 51.73
H-Bond Donors ≤ 52
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 N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide?
The IUPAC name of N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide (CID 142730919) is N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(N2N=Ic3c(N)ncnc32)CC1.
What is the InChIKey of N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide?
The InChIKey is MXEWQJUOWYQJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN6O/c1-2-10(21)18-8-3-5-9(6-4-8)20-13-11(14-19-20)12(15)16-7-17-13/h2,7-9H,1,3-6H2,(H,18,21)(H2,15,16,17).
What are the key properties of N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide?
N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide has a molecular weight of 400.22 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 142730919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).