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

C22H27ClN2O — CID 11508979

IUPAC(3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1N(CCc1ccccc1)C2=O.Cl
InChIInChI=1S/C22H26N2O.ClH/c1-3-16-11-15(2)21-18(12-16)19-13-23-14-20(19)24(22(21)25)10-9-17-7-5-4-6-8-17;/h4-8,11-12,19-20,23H,3,9-10,13-14H2,1-2H3;1H/t19-,20+;/m1./s1
InChIKeyQFBNRDRYKYOMEP-FDOHDBATSA-N
MW370.92 g/mol
LogP3.73
Rot. Bonds4

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

(3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11508979) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is (3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11508979
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name(3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1N(CCc1ccccc1)C2=O.Cl
InChIInChI=1S/C22H26N2O.ClH/c1-3-16-11-15(2)21-18(12-16)19-13-23-14-20(19)24(22(21)25)10-9-17-7-5-4-6-8-17;/h4-8,11-12,19-20,23H,3,9-10,13-14H2,1-2H3;1H/t19-,20+;/m1./s1
InChIKeyQFBNRDRYKYOMEP-FDOHDBATSA-N
XLogP3.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (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) is (3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is CCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1N(CCc1ccccc1)C2=O.Cl.
What is the InChIKey of (3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is QFBNRDRYKYOMEP-FDOHDBATSA-N. The full InChI is InChI=1S/C22H26N2O.ClH/c1-3-16-11-15(2)21-18(12-16)19-13-23-14-20(19)24(22(21)25)10-9-17-7-5-4-6-8-17;/h4-8,11-12,19-20,23H,3,9-10,13-14H2,1-2H3;1H/t19-,20+;/m1./s1.
What are the key properties of (3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-8-ethyl-6-methyl-4-(2-phenylethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11508979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).