(2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine

C16H25N2O3P — CID 14107050

IUPAC(2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOP(=O)(OC)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H25N2O3P/c1-17(22(19,20-2)21-3)14-9-11-18-10-8-13-6-4-5-7-15(13)16(18)12-14/h4-7,14,16H,8-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyXVJPSTKVBVXNBN-ZBFHGGJFSA-N
MW324.36 g/mol
LogP3.08
Rot. Bonds4

About (2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine

(2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (PubChem CID 14107050) has the molecular formula C16H25N2O3P and a molecular weight of 324.36 g/mol. Its IUPAC name is (2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.

Molecular Properties

Compound Name(2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
PubChem CID14107050
Molecular FormulaC16H25N2O3P
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC Name(2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOP(=O)(OC)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H25N2O3P/c1-17(22(19,20-2)21-3)14-9-11-18-10-8-13-6-4-5-7-15(13)16(18)12-14/h4-7,14,16H,8-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyXVJPSTKVBVXNBN-ZBFHGGJFSA-N
XLogP3.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The IUPAC name of (2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (CID 14107050) is (2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.
What is the SMILES notation for (2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The canonical SMILES for (2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is COP(=O)(OC)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.
What is the InChIKey of (2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The InChIKey is XVJPSTKVBVXNBN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H25N2O3P/c1-17(22(19,20-2)21-3)14-9-11-18-10-8-13-6-4-5-7-15(13)16(18)12-14/h4-7,14,16H,8-12H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
(2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine has a molecular weight of 324.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11bS)-N-dimethoxyphosphoryl-N-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is sourced from PubChem (CID 14107050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).