(4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride

C13H17BrClNO2 — CID 67937791

IUPAC(4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride
SMILESCN1CCC[C@H]2c3c(Br)ccc(O)c3OC[C@@H]21.Cl
InChIInChI=1S/C13H16BrNO2.ClH/c1-15-6-2-3-8-10(15)7-17-13-11(16)5-4-9(14)12(8)13;/h4-5,8,10,16H,2-3,6-7H2,1H3;1H/t8-,10+;/m1./s1
InChIKeyJQNBLXZFMNHCFZ-SCYNACPDSA-N
MW334.64 g/mol
LogP3.15
Rot. Bonds

About (4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride

(4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride (PubChem CID 67937791) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is (4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride.

Molecular Properties

Compound Name(4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride
PubChem CID67937791
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name(4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride
SMILESCN1CCC[C@H]2c3c(Br)ccc(O)c3OC[C@@H]21.Cl
InChIInChI=1S/C13H16BrNO2.ClH/c1-15-6-2-3-8-10(15)7-17-13-11(16)5-4-9(14)12(8)13;/h4-5,8,10,16H,2-3,6-7H2,1H3;1H/t8-,10+;/m1./s1
InChIKeyJQNBLXZFMNHCFZ-SCYNACPDSA-N
XLogP3.15
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride?
The IUPAC name of (4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride (CID 67937791) is (4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride.
What is the SMILES notation for (4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride?
The canonical SMILES for (4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride is CN1CCC[C@H]2c3c(Br)ccc(O)c3OC[C@@H]21.Cl.
What is the InChIKey of (4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride?
The InChIKey is JQNBLXZFMNHCFZ-SCYNACPDSA-N. The full InChI is InChI=1S/C13H16BrNO2.ClH/c1-15-6-2-3-8-10(15)7-17-13-11(16)5-4-9(14)12(8)13;/h4-5,8,10,16H,2-3,6-7H2,1H3;1H/t8-,10+;/m1./s1.
What are the key properties of (4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride?
(4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride has a molecular weight of 334.64 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-10-bromo-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol;hydrochloride is sourced from PubChem (CID 67937791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).