(5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate

C21H21NO4 — CID 45117773

IUPAC(5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate
SMILESCOc1cc2c3c(c1OC(=O)c1ccccc1)C(=O)CCC3N(C)CC2
InChIInChI=1S/C21H21NO4/c1-22-11-10-14-12-17(25-2)20(19-16(23)9-8-15(22)18(14)19)26-21(24)13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3
InChIKeyONYVUBBMWMMJMJ-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.42
Rot. Bonds3

About (5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate

(5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate (PubChem CID 45117773) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate.

Molecular Properties

Compound Name(5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate
PubChem CID45117773
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate
SMILESCOc1cc2c3c(c1OC(=O)c1ccccc1)C(=O)CCC3N(C)CC2
InChIInChI=1S/C21H21NO4/c1-22-11-10-14-12-17(25-2)20(19-16(23)9-8-15(22)18(14)19)26-21(24)13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3
InChIKeyONYVUBBMWMMJMJ-UHFFFAOYSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,8-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21447064
(15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl) benzoate
CID 155813182
1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-7-one
CID 141066118
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
[(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride
CID 70613097
7,8-dimethoxy-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12744904
[(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate
CID 130422347
(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 44559867
[(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl] N-methylcarbamate
CID 25166005
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
(10S)-17-hydroxy-3,4,5,16-tetramethoxy-11-methyl-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaen-13-one
CID 70683790

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate?
The IUPAC name of (5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate (CID 45117773) is (5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate.
What is the SMILES notation for (5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate?
The canonical SMILES for (5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate is COc1cc2c3c(c1OC(=O)c1ccccc1)C(=O)CCC3N(C)CC2.
What is the InChIKey of (5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate?
The InChIKey is ONYVUBBMWMMJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-11-10-14-12-17(25-2)20(19-16(23)9-8-15(22)18(14)19)26-21(24)13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3.
What are the key properties of (5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate?
(5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate has a molecular weight of 351.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1-methyl-7-oxo-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-yl) benzoate is sourced from PubChem (CID 45117773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).