(3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one

C15H19ClN2O — CID 11681209

IUPAC(3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
SMILESCCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O
InChIInChI=1S/C15H19ClN2O/c1-3-4-9-5-10-11-7-17-8-13(11)18(2)15(19)14(10)12(16)6-9/h5-6,11,13,17H,3-4,7-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyYPRSJTDUVNBSCH-YPMHNXCESA-N
MW278.78 g/mol
LogP2.43
Rot. Bonds2

About (3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one

(3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 11681209) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is (3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name(3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
PubChem CID11681209
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name(3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
SMILESCCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O
InChIInChI=1S/C15H19ClN2O/c1-3-4-9-5-10-11-7-17-8-13(11)18(2)15(19)14(10)12(16)6-9/h5-6,11,13,17H,3-4,7-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyYPRSJTDUVNBSCH-YPMHNXCESA-N
XLogP2.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of (3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one (CID 11681209) is (3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for (3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for (3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one is CCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O.
What is the InChIKey of (3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is YPRSJTDUVNBSCH-YPMHNXCESA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-3-4-9-5-10-11-7-17-8-13(11)18(2)15(19)14(10)12(16)6-9/h5-6,11,13,17H,3-4,7-8H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
(3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 278.78 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 11681209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).