(3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

C15H21ClN2O — CID 11644841

IUPAC(3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCc1cc(C(C)C)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIInChI=1S/C15H20N2O.ClH/c1-8(2)10-4-9(3)14-11(5-10)12-6-16-7-13(12)17-15(14)18;/h4-5,8,12-13,16H,6-7H2,1-3H3,(H,17,18);1H/t12-,13+;/m1./s1
InChIKeyUSXGHUIYZXBPPR-KZCZEQIWSA-N
MW280.80 g/mol
LogP2.34
Rot. Bonds1

About (3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

(3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11644841) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is (3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11644841
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name(3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCc1cc(C(C)C)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIInChI=1S/C15H20N2O.ClH/c1-8(2)10-4-9(3)14-11(5-10)12-6-16-7-13(12)17-15(14)18;/h4-5,8,12-13,16H,6-7H2,1-3H3,(H,17,18);1H/t12-,13+;/m1./s1
InChIKeyUSXGHUIYZXBPPR-KZCZEQIWSA-N
XLogP2.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11644841) is (3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is Cc1cc(C(C)C)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl.
What is the InChIKey of (3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is USXGHUIYZXBPPR-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H20N2O.ClH/c1-8(2)10-4-9(3)14-11(5-10)12-6-16-7-13(12)17-15(14)18;/h4-5,8,12-13,16H,6-7H2,1-3H3,(H,17,18);1H/t12-,13+;/m1./s1.
What are the key properties of (3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 280.80 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11644841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).