(2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride

C19H28Cl3NO — CID 45260199

IUPAC(2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCCCC[C@]1(O)CCN2C[C@@H](c3ccc(Cl)cc3Cl)CC[C@@H]2C1.Cl
InChIInChI=1S/C19H27Cl2NO.ClH/c1-2-3-8-19(23)9-10-22-13-14(4-6-16(22)12-19)17-7-5-15(20)11-18(17)21;/h5,7,11,14,16,23H,2-4,6,8-10,12-13H2,1H3;1H/t14-,16+,19-;/m0./s1
InChIKeyDCLFSYMQKQEZDU-BWHPYEOISA-N
MW392.80 g/mol
LogP5.68
Rot. Bonds4

About (2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride

(2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (PubChem CID 45260199) has the molecular formula C19H28Cl3NO and a molecular weight of 392.80 g/mol. Its IUPAC name is (2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
PubChem CID45260199
Molecular FormulaC19H28Cl3NO
Molecular Weight392.80 g/mol
Exact Mass391.12
IUPAC Name(2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCCCC[C@]1(O)CCN2C[C@@H](c3ccc(Cl)cc3Cl)CC[C@@H]2C1.Cl
InChIInChI=1S/C19H27Cl2NO.ClH/c1-2-3-8-19(23)9-10-22-13-14(4-6-16(22)12-19)17-7-5-15(20)11-18(17)21;/h5,7,11,14,16,23H,2-4,6,8-10,12-13H2,1H3;1H/t14-,16+,19-;/m0./s1
InChIKeyDCLFSYMQKQEZDU-BWHPYEOISA-N
XLogP5.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.80
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The IUPAC name of (2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (CID 45260199) is (2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride.
What is the SMILES notation for (2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The canonical SMILES for (2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is CCCC[C@]1(O)CCN2C[C@@H](c3ccc(Cl)cc3Cl)CC[C@@H]2C1.Cl.
What is the InChIKey of (2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The InChIKey is DCLFSYMQKQEZDU-BWHPYEOISA-N. The full InChI is InChI=1S/C19H27Cl2NO.ClH/c1-2-3-8-19(23)9-10-22-13-14(4-6-16(22)12-19)17-7-5-15(20)11-18(17)21;/h5,7,11,14,16,23H,2-4,6,8-10,12-13H2,1H3;1H/t14-,16+,19-;/m0./s1.
What are the key properties of (2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
(2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride has a molecular weight of 392.80 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R,9aR)-2-butyl-7-(2,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is sourced from PubChem (CID 45260199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).