(1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

C21H21NO4 — CID 132528011

IUPAC(1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)c3ccccc3)CC(=O)N1CC2
InChIInChI=1S/C21H21NO4/c1-25-17-10-14-8-9-22-19(23)12-16(20(22)15(14)11-18(17)26-2)21(24)13-6-4-3-5-7-13/h3-7,10-11,16,20H,8-9,12H2,1-2H3/t16-,20+/m0/s1
InChIKeyYFVFZRWBGFWHHR-OXJNMPFZSA-N
MW351.40 g/mol
LogP3.03
Rot. Bonds4

About (1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

(1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 132528011) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
PubChem CID132528011
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)c3ccccc3)CC(=O)N1CC2
InChIInChI=1S/C21H21NO4/c1-25-17-10-14-8-9-22-19(23)12-16(20(22)15(14)11-18(17)26-2)21(24)13-6-4-3-5-7-13/h3-7,10-11,16,20H,8-9,12H2,1-2H3/t16-,20+/m0/s1
InChIKeyYFVFZRWBGFWHHR-OXJNMPFZSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of (1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (CID 132528011) is (1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for (1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for (1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)c3ccccc3)CC(=O)N1CC2.
What is the InChIKey of (1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is YFVFZRWBGFWHHR-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-17-10-14-8-9-22-19(23)12-16(20(22)15(14)11-18(17)26-2)21(24)13-6-4-3-5-7-13/h3-7,10-11,16,20H,8-9,12H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of (1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
(1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 351.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10bS)-1-benzoyl-8,9-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 132528011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).