(1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol

C21H31NO2 — CID 11450312

IUPAC(1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol
SMILESCC(C)/C=C1\CN2CCCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C21H31NO2/c1-16(2)13-18-14-22-12-8-7-11-19(22)21(3,20(18)23)24-15-17-9-5-4-6-10-17/h4-6,9-10,13,16,19-20,23H,7-8,11-12,14-15H2,1-3H3/b18-13+/t19-,20+,21+/m0/s1
InChIKeyJDTZTDYRNHHTSL-SBEUHDIBSA-N
MW329.48 g/mol
LogP3.77
Rot. Bonds4

About (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol

(1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol (PubChem CID 11450312) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol.

Molecular Properties

Compound Name(1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol
PubChem CID11450312
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol
SMILESCC(C)/C=C1\CN2CCCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C21H31NO2/c1-16(2)13-18-14-22-12-8-7-11-19(22)21(3,20(18)23)24-15-17-9-5-4-6-10-17/h4-6,9-10,13,16,19-20,23H,7-8,11-12,14-15H2,1-3H3/b18-13+/t19-,20+,21+/m0/s1
InChIKeyJDTZTDYRNHHTSL-SBEUHDIBSA-N
XLogP3.77
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol?
The IUPAC name of (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol (CID 11450312) is (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol.
What is the SMILES notation for (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol?
The canonical SMILES for (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol is CC(C)/C=C1\CN2CCCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O.
What is the InChIKey of (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol?
The InChIKey is JDTZTDYRNHHTSL-SBEUHDIBSA-N. The full InChI is InChI=1S/C21H31NO2/c1-16(2)13-18-14-22-12-8-7-11-19(22)21(3,20(18)23)24-15-17-9-5-4-6-10-17/h4-6,9-10,13,16,19-20,23H,7-8,11-12,14-15H2,1-3H3/b18-13+/t19-,20+,21+/m0/s1.
What are the key properties of (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol?
(1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol has a molecular weight of 329.48 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol is sourced from PubChem (CID 11450312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).