(3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one

C13H16N2O — CID 11586894

IUPAC(3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCc1cc(C)c2c(c1)[C@@H]1CNC[C@H]1NC2=O
InChIInChI=1S/C13H16N2O/c1-7-3-8(2)12-9(4-7)10-5-14-6-11(10)15-13(12)16/h3-4,10-11,14H,5-6H2,1-2H3,(H,15,16)/t10-,11+/m0/s1
InChIKeySGPNLBSMFCLLAE-WDEREUQCSA-N
MW216.28 g/mol
LogP1.10
Rot. Bonds

About (3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one

(3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 11586894) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name(3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
PubChem CID11586894
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCc1cc(C)c2c(c1)[C@@H]1CNC[C@H]1NC2=O
InChIInChI=1S/C13H16N2O/c1-7-3-8(2)12-9(4-7)10-5-14-6-11(10)15-13(12)16/h3-4,10-11,14H,5-6H2,1-2H3,(H,15,16)/t10-,11+/m0/s1
InChIKeySGPNLBSMFCLLAE-WDEREUQCSA-N
XLogP1.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of (3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one (CID 11586894) is (3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for (3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for (3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one is Cc1cc(C)c2c(c1)[C@@H]1CNC[C@H]1NC2=O.
What is the InChIKey of (3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is SGPNLBSMFCLLAE-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16N2O/c1-7-3-8(2)12-9(4-7)10-5-14-6-11(10)15-13(12)16/h3-4,10-11,14H,5-6H2,1-2H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of (3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
(3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 216.28 g/mol, XLogP of 1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 11586894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).