(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C23H29N — CID 53304968

IUPAC(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc(C(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1
InChIInChI=1S/C23H29N/c1-3-10-19(11-4-1)22(20-12-5-2-6-13-20)18-21-14-9-17-24-16-8-7-15-23(21)24/h1-6,10-13,21-23H,7-9,14-18H2/t21-,23+/m0/s1
InChIKeyHOCOGSQQTMYEBM-JTHBVZDNSA-N
MW319.49 g/mol
LogP5.47
Rot. Bonds4

About (1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 53304968) has the molecular formula C23H29N and a molecular weight of 319.49 g/mol. Its IUPAC name is (1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID53304968
Molecular FormulaC23H29N
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Name(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc(C(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1
InChIInChI=1S/C23H29N/c1-3-10-19(11-4-1)22(20-12-5-2-6-13-20)18-21-14-9-17-24-16-8-7-15-23(21)24/h1-6,10-13,21-23H,7-9,14-18H2/t21-,23+/m0/s1
InChIKeyHOCOGSQQTMYEBM-JTHBVZDNSA-N
XLogP5.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 53304968) is (1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is c1ccc(C(C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2)cc1.
What is the InChIKey of (1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is HOCOGSQQTMYEBM-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H29N/c1-3-10-19(11-4-1)22(20-12-5-2-6-13-20)18-21-14-9-17-24-16-8-7-15-23(21)24/h1-6,10-13,21-23H,7-9,14-18H2/t21-,23+/m0/s1.
What are the key properties of (1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 319.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 53304968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).