(3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one

C18H18N2O — CID 124803001

IUPAC(3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
SMILESO=C1Nc2ccccc2[C@@H]2CN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C18H18N2O/c21-18-16-12-20(10-13-6-2-1-3-7-13)11-15(16)14-8-4-5-9-17(14)19-18/h1-9,15-16H,10-12H2,(H,19,21)/t15-,16-/m0/s1
InChIKeyQDCNAGJMBCPFPL-HOTGVXAUSA-N
MW278.36 g/mol
LogP2.85
Rot. Bonds2

About (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one

(3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one (PubChem CID 124803001) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one.

Molecular Properties

Compound Name(3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
PubChem CID124803001
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
SMILESO=C1Nc2ccccc2[C@@H]2CN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C18H18N2O/c21-18-16-12-20(10-13-6-2-1-3-7-13)11-15(16)14-8-4-5-9-17(14)19-18/h1-9,15-16H,10-12H2,(H,19,21)/t15-,16-/m0/s1
InChIKeyQDCNAGJMBCPFPL-HOTGVXAUSA-N
XLogP2.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one with MolForge

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Related Compounds

(2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one
CID 165145906
(3aR,9bR)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 11560014
(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 69059901
(4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 124526956
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589
2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride
CID 146675580
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-dihydroindol-2-one
CID 110694625
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(3aS,6aR)-2-benzyl-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916070
3-[4-(morpholin-4-ylmethyl)phenyl]-1,3-dihydroindol-2-one
CID 90080531
(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821521
3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoethyl]-1,3-dihydroindol-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
The IUPAC name of (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one (CID 124803001) is (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one.
What is the SMILES notation for (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
The canonical SMILES for (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one is O=C1Nc2ccccc2[C@@H]2CN(Cc3ccccc3)C[C@H]12.
What is the InChIKey of (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
The InChIKey is QDCNAGJMBCPFPL-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18N2O/c21-18-16-12-20(10-13-6-2-1-3-7-13)11-15(16)14-8-4-5-9-17(14)19-18/h1-9,15-16H,10-12H2,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
(3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one has a molecular weight of 278.36 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one is sourced from PubChem (CID 124803001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).