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

C14H17ClN2O — CID 11652359

IUPAC(3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
SMILESCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O
InChIInChI=1S/C14H17ClN2O/c1-3-8-4-9-10-6-16-7-12(10)17(2)14(18)13(9)11(15)5-8/h4-5,10,12,16H,3,6-7H2,1-2H3/t10-,12+/m1/s1
InChIKeySPLKWJXBPRSCNB-PWSUYJOCSA-N
MW264.76 g/mol
LogP2.04
Rot. Bonds1

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

(3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 11652359) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is (3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name(3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
PubChem CID11652359
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name(3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
SMILESCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O
InChIInChI=1S/C14H17ClN2O/c1-3-8-4-9-10-6-16-7-12(10)17(2)14(18)13(9)11(15)5-8/h4-5,10,12,16H,3,6-7H2,1-2H3/t10-,12+/m1/s1
InChIKeySPLKWJXBPRSCNB-PWSUYJOCSA-N
XLogP2.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,9bS)-6-chloro-4-methyl-8-propyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
CID 11681209
(3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11573245
(3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
CID 11716185
(3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11508979
7-chloro-9-ethyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;ethene
CID 143031960
(3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
CID 11638088
(3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
CID 89164947
6-chloro-8-ethyl-1,3a,4,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
CID 91401466
5-propyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 75146557
(10bR)-9-ethyl-7-propan-2-ylsulfanyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propan-2-ylsulfanyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
CID 158877938
(10bR)-9-ethyl-7-(hydroxymethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-(hydroxymethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
CID 160920259
(10bR)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;(10bS)-9-ethyl-7-propyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;dihydrochloride
CID 161449112

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of (3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one (CID 11652359) is (3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for (3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for (3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one is CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O.
What is the InChIKey of (3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is SPLKWJXBPRSCNB-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-3-8-4-9-10-6-16-7-12(10)17(2)14(18)13(9)11(15)5-8/h4-5,10,12,16H,3,6-7H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
(3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 264.76 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 11652359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).