N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide

C19H25Cl3N3O4- — CID 163149716

IUPACN-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide
SMILESO=C(N[C@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc(N([O-])O)c1
InChIInChI=1S/C19H25Cl3N3O4/c20-19(21,22)18(23-17(26)13-5-3-7-15(11-13)25(27)28)29-12-14-6-4-10-24-9-2-1-8-16(14)24/h3,5,7,11,14,16,18,27H,1-2,4,6,8-10,12H2,(H,23,26)/q-1/t14-,16-,18-/m1/s1
InChIKeyNIVDTPJLHNTKDS-QGPMSJSTSA-N
MW465.79 g/mol
LogP4.09
Rot. Bonds6

About N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide

N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide (PubChem CID 163149716) has the molecular formula C19H25Cl3N3O4- and a molecular weight of 465.79 g/mol. Its IUPAC name is N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide
PubChem CID163149716
Molecular FormulaC19H25Cl3N3O4-
Molecular Weight465.79 g/mol
Exact Mass464.09
IUPAC NameN-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide
SMILESO=C(N[C@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc(N([O-])O)c1
InChIInChI=1S/C19H25Cl3N3O4/c20-19(21,22)18(23-17(26)13-5-3-7-15(11-13)25(27)28)29-12-14-6-4-10-24-9-2-1-8-16(14)24/h3,5,7,11,14,16,18,27H,1-2,4,6,8-10,12H2,(H,23,26)/q-1/t14-,16-,18-/m1/s1
InChIKeyNIVDTPJLHNTKDS-QGPMSJSTSA-N
XLogP4.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.79
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide?
The IUPAC name of N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide (CID 163149716) is N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide.
What is the SMILES notation for N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide?
The canonical SMILES for N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide is O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc(N([O-])O)c1.
What is the InChIKey of N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide?
The InChIKey is NIVDTPJLHNTKDS-QGPMSJSTSA-N. The full InChI is InChI=1S/C19H25Cl3N3O4/c20-19(21,22)18(23-17(26)13-5-3-7-15(11-13)25(27)28)29-12-14-6-4-10-24-9-2-1-8-16(14)24/h3,5,7,11,14,16,18,27H,1-2,4,6,8-10,12H2,(H,23,26)/q-1/t14-,16-,18-/m1/s1.
What are the key properties of N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide?
N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide has a molecular weight of 465.79 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide is sourced from PubChem (CID 163149716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).