(E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine

C18H21Cl2IN2O — CID 10994443

IUPAC(E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine
SMILESCO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIInChI=1S/C18H21Cl2IN2O/c1-24-22-11-15-14(12-3-5-16(19)17(20)9-12)10-13-4-6-18(15)23(13)8-2-7-21/h2-3,5,7,9,11,13-15,18H,4,6,8,10H2,1H3/b7-2+,22-11+/t13-,14+,15+,18+/m0/s1
InChIKeyNRBLCMAMDXDCPO-AIFMRUHUSA-N
MW479.19 g/mol
LogP5.51
Rot. Bonds5

About (E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine

(E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine (PubChem CID 10994443) has the molecular formula C18H21Cl2IN2O and a molecular weight of 479.19 g/mol. Its IUPAC name is (E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine
PubChem CID10994443
Molecular FormulaC18H21Cl2IN2O
Molecular Weight479.19 g/mol
Exact Mass478.01
IUPAC Name(E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine
SMILESCO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIInChI=1S/C18H21Cl2IN2O/c1-24-22-11-15-14(12-3-5-16(19)17(20)9-12)10-13-4-6-18(15)23(13)8-2-7-21/h2-3,5,7,9,11,13-15,18H,4,6,8,10H2,1H3/b7-2+,22-11+/t13-,14+,15+,18+/m0/s1
InChIKeyNRBLCMAMDXDCPO-AIFMRUHUSA-N
XLogP5.51
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.19
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine (CID 10994443) is (E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine is CO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C/C=C/I.
What is the InChIKey of (E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine?
The InChIKey is NRBLCMAMDXDCPO-AIFMRUHUSA-N. The full InChI is InChI=1S/C18H21Cl2IN2O/c1-24-22-11-15-14(12-3-5-16(19)17(20)9-12)10-13-4-6-18(15)23(13)8-2-7-21/h2-3,5,7,9,11,13-15,18H,4,6,8,10H2,1H3/b7-2+,22-11+/t13-,14+,15+,18+/m0/s1.
What are the key properties of (E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine?
(E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine has a molecular weight of 479.19 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine is sourced from PubChem (CID 10994443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).