[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone

C16H19BrN2O2 — CID 54666214

IUPAC[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21
InChIInChI=1S/C16H19BrN2O2/c17-10-3-4-13-12(7-10)15-11(14(8-20)18-13)5-6-19(15)16(21)9-1-2-9/h3-4,7,9,11,14-15,18,20H,1-2,5-6,8H2/t11-,14+,15-/m1/s1
InChIKeySUIBKFBZOYMXIB-BYCMXARLSA-N
MW351.24 g/mol
LogP2.54
Rot. Bonds2

About [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone

[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone (PubChem CID 54666214) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone
PubChem CID54666214
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21
InChIInChI=1S/C16H19BrN2O2/c17-10-3-4-13-12(7-10)15-11(14(8-20)18-13)5-6-19(15)16(21)9-1-2-9/h3-4,7,9,11,14-15,18,20H,1-2,5-6,8H2/t11-,14+,15-/m1/s1
InChIKeySUIBKFBZOYMXIB-BYCMXARLSA-N
XLogP2.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone (CID 54666214) is [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21.
What is the InChIKey of [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone?
The InChIKey is SUIBKFBZOYMXIB-BYCMXARLSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c17-10-3-4-13-12(7-10)15-11(14(8-20)18-13)5-6-19(15)16(21)9-1-2-9/h3-4,7,9,11,14-15,18,20H,1-2,5-6,8H2/t11-,14+,15-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone?
[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone has a molecular weight of 351.24 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 54666214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).