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

C15H18Cl3NO — CID 16719989

IUPAC(1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride
SMILESCl.O=C1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H17Cl2NO.ClH/c16-11-5-4-10(9-12(11)17)15-13-3-1-2-7-18(13)8-6-14(15)19;/h4-5,9,13,15H,1-3,6-8H2;1H/t13-,15-;/m1./s1
InChIKeyYVWYIMFBIMNBKF-SWYZXDRTSA-N
MW334.67 g/mol
LogP4.33
Rot. Bonds1

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

(1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride (PubChem CID 16719989) has the molecular formula C15H18Cl3NO and a molecular weight of 334.67 g/mol. Its IUPAC name is (1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride.

Molecular Properties

Compound Name(1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride
PubChem CID16719989
Molecular FormulaC15H18Cl3NO
Molecular Weight334.67 g/mol
Exact Mass333.05
IUPAC Name(1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride
SMILESCl.O=C1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H17Cl2NO.ClH/c16-11-5-4-10(9-12(11)17)15-13-3-1-2-7-18(13)8-6-14(15)19;/h4-5,9,13,15H,1-3,6-8H2;1H/t13-,15-;/m1./s1
InChIKeyYVWYIMFBIMNBKF-SWYZXDRTSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride with MolForge

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Related Compounds

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CID 15123226
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(1R,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride
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CID 16719872
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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride?
The IUPAC name of (1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride (CID 16719989) is (1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride.
What is the SMILES notation for (1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride?
The canonical SMILES for (1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride is Cl.O=C1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride?
The InChIKey is YVWYIMFBIMNBKF-SWYZXDRTSA-N. The full InChI is InChI=1S/C15H17Cl2NO.ClH/c16-11-5-4-10(9-12(11)17)15-13-3-1-2-7-18(13)8-6-14(15)19;/h4-5,9,13,15H,1-3,6-8H2;1H/t13-,15-;/m1./s1.
What are the key properties of (1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride?
(1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride has a molecular weight of 334.67 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one;hydrochloride is sourced from PubChem (CID 16719989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).