[(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C13H17BrN2O — CID 54664796

IUPAC[(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCN1c2ccc(Br)cc2[C@H]2NCC[C@H]2[C@H]1CO
InChIInChI=1S/C13H17BrN2O/c1-16-11-3-2-8(14)6-10(11)13-9(4-5-15-13)12(16)7-17/h2-3,6,9,12-13,15,17H,4-5,7H2,1H3/t9-,12+,13-/m0/s1
InChIKeyWZXLZJWWSUUIOX-BIMULSAOSA-N
MW297.20 g/mol
LogP1.91
Rot. Bonds1

About [(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54664796) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is [(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54664796
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name[(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCN1c2ccc(Br)cc2[C@H]2NCC[C@H]2[C@H]1CO
InChIInChI=1S/C13H17BrN2O/c1-16-11-3-2-8(14)6-10(11)13-9(4-5-15-13)12(16)7-17/h2-3,6,9,12-13,15,17H,4-5,7H2,1H3/t9-,12+,13-/m0/s1
InChIKeyWZXLZJWWSUUIOX-BIMULSAOSA-N
XLogP1.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54664796) is [(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is CN1c2ccc(Br)cc2[C@H]2NCC[C@H]2[C@H]1CO.
What is the InChIKey of [(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is WZXLZJWWSUUIOX-BIMULSAOSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-16-11-3-2-8(14)6-10(11)13-9(4-5-15-13)12(16)7-17/h2-3,6,9,12-13,15,17H,4-5,7H2,1H3/t9-,12+,13-/m0/s1.
What are the key properties of [(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 297.20 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54664796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).