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

C12H15IN6O — CID 142730917

IUPAC1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CN2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C12H15IN6O/c1-2-9(20)18-4-3-8(5-18)6-19-12-10(13-17-19)11(14)15-7-16-12/h2,7-8H,1,3-6H2,(H2,14,15,16)
InChIKeyHKPQCHDMFDOWOA-UHFFFAOYSA-N
MW386.20 g/mol
LogP1.15
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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 142730917) has the molecular formula C12H15IN6O and a molecular weight of 386.20 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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID142730917
Molecular FormulaC12H15IN6O
Molecular Weight386.20 g/mol
Exact Mass386.04
IUPAC Name1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CN2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C12H15IN6O/c1-2-9(20)18-4-3-8(5-18)6-19-12-10(13-17-19)11(14)15-7-16-12/h2,7-8H,1,3-6H2,(H2,14,15,16)
InChIKeyHKPQCHDMFDOWOA-UHFFFAOYSA-N
XLogP1.15
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 51.15
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one (CID 142730917) is 1-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(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]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HKPQCHDMFDOWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN6O/c1-2-9(20)18-4-3-8(5-18)6-19-12-10(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-[3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 386.20 g/mol, XLogP of 1.15, 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]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142730917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).