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

C20H21BrN2O2 — CID 54665616

IUPAC1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO
InChIInChI=1S/C20H21BrN2O2/c21-14-6-7-17-16(11-14)20-15(18(12-24)22-17)8-9-23(20)19(25)10-13-4-2-1-3-5-13/h1-7,11,15,18,20,22,24H,8-10,12H2/t15-,18+,20-/m0/s1
InChIKeyARPOMSMERXNOMB-CVAIRZPRSA-N
MW401.30 g/mol
LogP3.37
Rot. Bonds3

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

1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone (PubChem CID 54665616) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
PubChem CID54665616
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO
InChIInChI=1S/C20H21BrN2O2/c21-14-6-7-17-16(11-14)20-15(18(12-24)22-17)8-9-23(20)19(25)10-13-4-2-1-3-5-13/h1-7,11,15,18,20,22,24H,8-10,12H2/t15-,18+,20-/m0/s1
InChIKeyARPOMSMERXNOMB-CVAIRZPRSA-N
XLogP3.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone (CID 54665616) is 1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO.
What is the InChIKey of 1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The InChIKey is ARPOMSMERXNOMB-CVAIRZPRSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c21-14-6-7-17-16(11-14)20-15(18(12-24)22-17)8-9-23(20)19(25)10-13-4-2-1-3-5-13/h1-7,11,15,18,20,22,24H,8-10,12H2/t15-,18+,20-/m0/s1.
What are the key properties of 1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone has a molecular weight of 401.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone is sourced from PubChem (CID 54665616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).