(3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

C11H11Cl3N2O — CID 11609025

IUPAC(3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCl.O=C1N[C@H]2CNC[C@@H]2c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C11H10Cl2N2O.ClH/c12-7-2-1-5-6-3-14-4-8(6)15-11(16)9(5)10(7)13;/h1-2,6,8,14H,3-4H2,(H,15,16);1H/t6-,8+;/m1./s1
InChIKeyGYAMIAFDFGPBLN-HNJRQZNRSA-N
MW293.58 g/mol
LogP2.21
Rot. Bonds

About (3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

(3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11609025) has the molecular formula C11H11Cl3N2O and a molecular weight of 293.58 g/mol. Its IUPAC name is (3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11609025
Molecular FormulaC11H11Cl3N2O
Molecular Weight293.58 g/mol
Exact Mass291.99
IUPAC Name(3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCl.O=C1N[C@H]2CNC[C@@H]2c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C11H10Cl2N2O.ClH/c12-7-2-1-5-6-3-14-4-8(6)15-11(16)9(5)10(7)13;/h1-2,6,8,14H,3-4H2,(H,15,16);1H/t6-,8+;/m1./s1
InChIKeyGYAMIAFDFGPBLN-HNJRQZNRSA-N
XLogP2.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.58
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-3,4-dichloro-N-isopropyl-2-methyl-N-(pyrrolidin-3-yl)benzamide
CID 11301501
(R)-7-chloro-9-ethyl-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one
CID 11483068
(3aR,9bS)-2,3,3a,4-Tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11492299
(3Ar,9bs)-6-chloro-9-ethyl-2,3,3a,4-tetrahydro-1h-pyrrolo[3,4-c]isoquinolin-5(9bh)-one hydrochloride
CID 11630622
(3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11652358
(3Ar,9bs)-6-chloro-8-methyl-2,3,3a,4-tetrahydro-1h-pyrrolo[3,4-c]isoquinolin-5(9bh)-one hydrochloride
CID 11666236
(3aR,9bS)-6-chloro-8-propyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11673841
(3aR,9bS)-6-chloro-8-ethyl-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11716184
(+/-)-7-chloro-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11737032
(R)-7,8-dichloro-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11737939
(11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 24826788
(3aR,9bS)-6-Chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 69055626

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11609025) is (3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is Cl.O=C1N[C@H]2CNC[C@@H]2c2ccc(Cl)c(Cl)c21.
What is the InChIKey of (3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is GYAMIAFDFGPBLN-HNJRQZNRSA-N. The full InChI is InChI=1S/C11H10Cl2N2O.ClH/c12-7-2-1-5-6-3-14-4-8(6)15-11(16)9(5)10(7)13;/h1-2,6,8,14H,3-4H2,(H,15,16);1H/t6-,8+;/m1./s1.
What are the key properties of (3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 293.58 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11609025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).