[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone

C18H23BrN2O3 — CID 54664801

IUPAC[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO
InChIInChI=1S/C18H23BrN2O3/c19-12-1-2-15-14(9-12)17-13(16(10-22)20-15)3-6-21(17)18(23)11-4-7-24-8-5-11/h1-2,9,11,13,16-17,20,22H,3-8,10H2/t13-,16+,17-/m0/s1
InChIKeyREIPENKEAUIUGY-XKQJLSEDSA-N
MW395.30 g/mol
LogP2.55
Rot. Bonds2

About [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone

[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone (PubChem CID 54664801) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
PubChem CID54664801
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO
InChIInChI=1S/C18H23BrN2O3/c19-12-1-2-15-14(9-12)17-13(16(10-22)20-15)3-6-21(17)18(23)11-4-7-24-8-5-11/h1-2,9,11,13,16-17,20,22H,3-8,10H2/t13-,16+,17-/m0/s1
InChIKeyREIPENKEAUIUGY-XKQJLSEDSA-N
XLogP2.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone (CID 54664801) is [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO.
What is the InChIKey of [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is REIPENKEAUIUGY-XKQJLSEDSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c19-12-1-2-15-14(9-12)17-13(16(10-22)20-15)3-6-21(17)18(23)11-4-7-24-8-5-11/h1-2,9,11,13,16-17,20,22H,3-8,10H2/t13-,16+,17-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone?
[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 395.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 54664801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).