[(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone

C20H27BrN2O2 — CID 54664959

IUPAC[(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
SMILESCN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H]1CO
InChIInChI=1S/C20H27BrN2O2/c1-22-17-8-7-14(21)11-16(17)19-15(18(22)12-24)9-10-23(19)20(25)13-5-3-2-4-6-13/h7-8,11,13,15,18-19,24H,2-6,9-10,12H2,1H3/t15-,18-,19-/m0/s1
InChIKeyBKTNQFPVSPQVST-SNRMKQJTSA-N
MW407.35 g/mol
LogP3.73
Rot. Bonds2

About [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone

[(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone (PubChem CID 54664959) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
PubChem CID54664959
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name[(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
SMILESCN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H]1CO
InChIInChI=1S/C20H27BrN2O2/c1-22-17-8-7-14(21)11-16(17)19-15(18(22)12-24)9-10-23(19)20(25)13-5-3-2-4-6-13/h7-8,11,13,15,18-19,24H,2-6,9-10,12H2,1H3/t15-,18-,19-/m0/s1
InChIKeyBKTNQFPVSPQVST-SNRMKQJTSA-N
XLogP3.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone?
The IUPAC name of [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone (CID 54664959) is [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone is CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H]1CO.
What is the InChIKey of [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone?
The InChIKey is BKTNQFPVSPQVST-SNRMKQJTSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-22-17-8-7-14(21)11-16(17)19-15(18(22)12-24)9-10-23(19)20(25)13-5-3-2-4-6-13/h7-8,11,13,15,18-19,24H,2-6,9-10,12H2,1H3/t15-,18-,19-/m0/s1.
What are the key properties of [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone?
[(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone has a molecular weight of 407.35 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 54664959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).