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

C19H28Cl3NO — CID 45264408

IUPAC(2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCC(C)(C)[C@]1(O)CCN2C[C@@H](c3c(Cl)cccc3Cl)CC[C@@H]2C1.Cl
InChIInChI=1S/C19H27Cl2NO.ClH/c1-18(2,3)19(23)9-10-22-12-13(7-8-14(22)11-19)17-15(20)5-4-6-16(17)21;/h4-6,13-14,23H,7-12H2,1-3H3;1H/t13-,14+,19-;/m0./s1
InChIKeyYKYNMCUYEFSVPO-JXAUDAIRSA-N
MW392.80 g/mol
LogP5.53
Rot. Bonds1

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

(2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (PubChem CID 45264408) has the molecular formula C19H28Cl3NO and a molecular weight of 392.80 g/mol. Its IUPAC name is (2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
PubChem CID45264408
Molecular FormulaC19H28Cl3NO
Molecular Weight392.80 g/mol
Exact Mass391.12
IUPAC Name(2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
SMILESCC(C)(C)[C@]1(O)CCN2C[C@@H](c3c(Cl)cccc3Cl)CC[C@@H]2C1.Cl
InChIInChI=1S/C19H27Cl2NO.ClH/c1-18(2,3)19(23)9-10-22-12-13(7-8-14(22)11-19)17-15(20)5-4-6-16(17)21;/h4-6,13-14,23H,7-12H2,1-3H3;1H/t13-,14+,19-;/m0./s1
InChIKeyYKYNMCUYEFSVPO-JXAUDAIRSA-N
XLogP5.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.80
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The IUPAC name of (2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride (CID 45264408) is (2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride.
What is the SMILES notation for (2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The canonical SMILES for (2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is CC(C)(C)[C@]1(O)CCN2C[C@@H](c3c(Cl)cccc3Cl)CC[C@@H]2C1.Cl.
What is the InChIKey of (2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
The InChIKey is YKYNMCUYEFSVPO-JXAUDAIRSA-N. The full InChI is InChI=1S/C19H27Cl2NO.ClH/c1-18(2,3)19(23)9-10-22-12-13(7-8-14(22)11-19)17-15(20)5-4-6-16(17)21;/h4-6,13-14,23H,7-12H2,1-3H3;1H/t13-,14+,19-;/m0./s1.
What are the key properties of (2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride?
(2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride has a molecular weight of 392.80 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R,9aR)-2-tert-butyl-7-(2,6-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride is sourced from PubChem (CID 45264408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).