(3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride

C18H18Cl2F3N3O — CID 11647432

IUPAC(3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride
SMILESCl.Cl.O=C1c2c(cccc2C(F)(F)F)[C@H]2CNC[C@@H]2N1Cc1ccccn1
InChIInChI=1S/C18H16F3N3O.2ClH/c19-18(20,21)14-6-3-5-12-13-8-22-9-15(13)24(17(25)16(12)14)10-11-4-1-2-7-23-11;;/h1-7,13,15,22H,8-10H2;2*1H/t13-,15+;;/m1../s1
InChIKeyXNHMSVAUUJRIBB-QPGQKYJFSA-N
MW420.26 g/mol
LogP3.66
Rot. Bonds2

About (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride

(3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride (PubChem CID 11647432) has the molecular formula C18H18Cl2F3N3O and a molecular weight of 420.26 g/mol. Its IUPAC name is (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride
PubChem CID11647432
Molecular FormulaC18H18Cl2F3N3O
Molecular Weight420.26 g/mol
Exact Mass419.08
IUPAC Name(3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride
SMILESCl.Cl.O=C1c2c(cccc2C(F)(F)F)[C@H]2CNC[C@@H]2N1Cc1ccccn1
InChIInChI=1S/C18H16F3N3O.2ClH/c19-18(20,21)14-6-3-5-12-13-8-22-9-15(13)24(17(25)16(12)14)10-11-4-1-2-7-23-11;;/h1-7,13,15,22H,8-10H2;2*1H/t13-,15+;;/m1../s1
InChIKeyXNHMSVAUUJRIBB-QPGQKYJFSA-N
XLogP3.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride with MolForge

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Related Compounds

(3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
CID 11638088
(3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
CID 11694998
(10bR)-4-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 71071994
(4S,10bR)-4-benzyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 68690647
2-[(1-methylimidazol-2-yl)methyl]-3-oxo-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449144
(10bR)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 11221167
(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one
CID 11551052
(3aS,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 96640188
(3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
CID 89164847
(3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 69055988
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 10452413
2-[1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 42818706

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride?
The IUPAC name of (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride (CID 11647432) is (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride.
What is the SMILES notation for (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride?
The canonical SMILES for (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride is Cl.Cl.O=C1c2c(cccc2C(F)(F)F)[C@H]2CNC[C@@H]2N1Cc1ccccn1.
What is the InChIKey of (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride?
The InChIKey is XNHMSVAUUJRIBB-QPGQKYJFSA-N. The full InChI is InChI=1S/C18H16F3N3O.2ClH/c19-18(20,21)14-6-3-5-12-13-8-22-9-15(13)24(17(25)16(12)14)10-11-4-1-2-7-23-11;;/h1-7,13,15,22H,8-10H2;2*1H/t13-,15+;;/m1../s1.
What are the key properties of (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride?
(3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride has a molecular weight of 420.26 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride is sourced from PubChem (CID 11647432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).