(6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one

C19H18BrNO2 — CID 67543374

IUPAC(6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one
SMILESCOc1cccc2c1[C@H](c1ccc(Br)cc1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C19H18BrNO2/c1-23-16-6-2-4-14-15-5-3-11-21(15)19(22)17(18(14)16)12-7-9-13(20)10-8-12/h2,4,6-10,15,17H,3,5,11H2,1H3/t15-,17-/m0/s1
InChIKeyOEURMBQXDZVJBH-RDJZCZTQSA-N
MW372.26 g/mol
LogP4.27
Rot. Bonds2

About (6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one

(6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one (PubChem CID 67543374) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is (6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name(6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one
PubChem CID67543374
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name(6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one
SMILESCOc1cccc2c1[C@H](c1ccc(Br)cc1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C19H18BrNO2/c1-23-16-6-2-4-14-15-5-3-11-21(15)19(22)17(18(14)16)12-7-9-13(20)10-8-12/h2,4,6-10,15,17H,3,5,11H2,1H3/t15-,17-/m0/s1
InChIKeyOEURMBQXDZVJBH-RDJZCZTQSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 4623560
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CID 117599720
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CID 132546895
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CID 44375989
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CID 56176754
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CID 75442723
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CID 4306422
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CID 171121437
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CID 177396239
CID 177396239

Frequently Asked Questions

What is the IUPAC name of (6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one?
The IUPAC name of (6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one (CID 67543374) is (6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one.
What is the SMILES notation for (6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one?
The canonical SMILES for (6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one is COc1cccc2c1[C@H](c1ccc(Br)cc1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of (6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one?
The InChIKey is OEURMBQXDZVJBH-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-23-16-6-2-4-14-15-5-3-11-21(15)19(22)17(18(14)16)12-7-9-13(20)10-8-12/h2,4,6-10,15,17H,3,5,11H2,1H3/t15-,17-/m0/s1.
What are the key properties of (6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one?
(6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one has a molecular weight of 372.26 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10bS)-6-(4-bromophenyl)-7-methoxy-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one is sourced from PubChem (CID 67543374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).