(4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine

C16H22BrNO2 — CID 18603889

IUPAC(4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
SMILESCCCN1CCC[C@H]2c3c(OC)ccc(Br)c3OC[C@@H]21
InChIInChI=1S/C16H22BrNO2/c1-3-8-18-9-4-5-11-13(18)10-20-16-12(17)6-7-14(19-2)15(11)16/h6-7,11,13H,3-5,8-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyAQNBABXSPUKODM-YPMHNXCESA-N
MW340.26 g/mol
LogP3.81
Rot. Bonds3

About (4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine

(4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine (PubChem CID 18603889) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name(4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
PubChem CID18603889
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
SMILESCCCN1CCC[C@H]2c3c(OC)ccc(Br)c3OC[C@@H]21
InChIInChI=1S/C16H22BrNO2/c1-3-8-18-9-4-5-11-13(18)10-20-16-12(17)6-7-14(19-2)15(11)16/h6-7,11,13H,3-5,8-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyAQNBABXSPUKODM-YPMHNXCESA-N
XLogP3.81
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine?
The IUPAC name of (4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine (CID 18603889) is (4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine.
What is the SMILES notation for (4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine?
The canonical SMILES for (4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine is CCCN1CCC[C@H]2c3c(OC)ccc(Br)c3OC[C@@H]21.
What is the InChIKey of (4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine?
The InChIKey is AQNBABXSPUKODM-YPMHNXCESA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-3-8-18-9-4-5-11-13(18)10-20-16-12(17)6-7-14(19-2)15(11)16/h6-7,11,13H,3-5,8-10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine?
(4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine has a molecular weight of 340.26 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine is sourced from PubChem (CID 18603889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).