(4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine

C19H26ClN — CID 125480988

IUPAC(4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine
SMILESCl[C@]1(c2ccccc2)C[C@@H]2CCCCN2[C@H]2CCCC[C@@H]21
InChIInChI=1S/C19H26ClN/c20-19(15-8-2-1-3-9-15)14-16-10-6-7-13-21(16)18-12-5-4-11-17(18)19/h1-3,8-9,16-18H,4-7,10-14H2/t16-,17-,18-,19-/m0/s1
InChIKeyLYTMAJLUFSVFMR-VJANTYMQSA-N
MW303.88 g/mol
LogP4.94
Rot. Bonds1

About (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine

(4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine (PubChem CID 125480988) has the molecular formula C19H26ClN and a molecular weight of 303.88 g/mol. Its IUPAC name is (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine.

Molecular Properties

Compound Name(4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine
PubChem CID125480988
Molecular FormulaC19H26ClN
Molecular Weight303.88 g/mol
Exact Mass303.18
IUPAC Name(4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine
SMILESCl[C@]1(c2ccccc2)C[C@@H]2CCCCN2[C@H]2CCCC[C@@H]21
InChIInChI=1S/C19H26ClN/c20-19(15-8-2-1-3-9-15)14-16-10-6-7-13-21(16)18-12-5-4-11-17(18)19/h1-3,8-9,16-18H,4-7,10-14H2/t16-,17-,18-,19-/m0/s1
InChIKeyLYTMAJLUFSVFMR-VJANTYMQSA-N
XLogP4.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.88
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine?
The IUPAC name of (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine (CID 125480988) is (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine.
What is the SMILES notation for (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine?
The canonical SMILES for (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine is Cl[C@]1(c2ccccc2)C[C@@H]2CCCCN2[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine?
The InChIKey is LYTMAJLUFSVFMR-VJANTYMQSA-N. The full InChI is InChI=1S/C19H26ClN/c20-19(15-8-2-1-3-9-15)14-16-10-6-7-13-21(16)18-12-5-4-11-17(18)19/h1-3,8-9,16-18H,4-7,10-14H2/t16-,17-,18-,19-/m0/s1.
What are the key properties of (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine?
(4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine has a molecular weight of 303.88 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,6aS,10aS)-6-chloro-6-phenyl-1,2,3,4,4a,5,6a,7,8,9,10,10a-dodecahydrobenzo[c]quinolizine is sourced from PubChem (CID 125480988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).