2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C21H20N2O3 — CID 141083045

IUPAC2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)CN(Cc1ccccc1)C2C1CCOO1
InChIInChI=1S/C21H20N2O3/c24-21-15-8-4-5-9-16(15)22-17-13-23(12-14-6-2-1-3-7-14)20(19(17)21)18-10-11-25-26-18/h1-9,18,20H,10-13H2,(H,22,24)
InChIKeyKZYNCZLIPWMXFF-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.31
Rot. Bonds3

About 2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141083045) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141083045
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)CN(Cc1ccccc1)C2C1CCOO1
InChIInChI=1S/C21H20N2O3/c24-21-15-8-4-5-9-16(15)22-17-13-23(12-14-6-2-1-3-7-14)20(19(17)21)18-10-11-25-26-18/h1-9,18,20H,10-13H2,(H,22,24)
InChIKeyKZYNCZLIPWMXFF-UHFFFAOYSA-N
XLogP3.31
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 15321506
2-benzyl-3-phenyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 101226923
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
(8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
CID 73057588
3,4-dihydrofuro[3,4-b]quinoline-1,9-dione
CID 14867937
(5R,6R)-1-benzyl-5-(morpholine-4-carbonyl)-6-phenylpiperidin-2-one
CID 94582684
(2S)-4-benzyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
CID 23254438
(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6953778
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11102063
1-benzyl-2-methylimidazolidin-4-one
CID 138110115
methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57400841

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141083045) is 2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=c1c2c([nH]c3ccccc13)CN(Cc1ccccc1)C2C1CCOO1.
What is the InChIKey of 2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is KZYNCZLIPWMXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-21-15-8-4-5-9-16(15)22-17-13-23(12-14-6-2-1-3-7-14)20(19(17)21)18-10-11-25-26-18/h1-9,18,20H,10-13H2,(H,22,24).
What are the key properties of 2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 348.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141083045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).