methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate

C24H19N3O4 — CID 71600958

IUPACmethyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc2c3c(n(CCCn4ccnc4)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C24H19N3O4/c1-31-24(30)15-7-8-16-19(13-15)23(29)27(11-4-10-26-12-9-25-14-26)21-17-5-2-3-6-18(17)22(28)20(16)21/h2-3,5-9,12-14H,4,10-11H2,1H3
InChIKeyCZWJZYWUPMHZKI-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.29
Rot. Bonds5

About methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate

methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate (PubChem CID 71600958) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate
PubChem CID71600958
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Namemethyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc2c3c(n(CCCn4ccnc4)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C24H19N3O4/c1-31-24(30)15-7-8-16-19(13-15)23(29)27(11-4-10-26-12-9-25-14-26)21-17-5-2-3-6-18(17)22(28)20(16)21/h2-3,5-9,12-14H,4,10-11H2,1H3
InChIKeyCZWJZYWUPMHZKI-UHFFFAOYSA-N
XLogP3.29
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate with MolForge

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Related Compounds

6-(2-imidazol-1-ylethyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 127252618
9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
CID 53474021
6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione
CID 71541219
methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate
CID 71546518
methyl 4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoate
CID 18738713
6-[3-(4-methylpiperazin-1-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 54581116
3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride
CID 52949231
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate
CID 10853996
5-(2-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-ylpyrrole-2,3-diol
CID 91140340
6-[(4R)-4,8-diamino-3-oxooctyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 52947984
2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide
CID 52943481

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate?
The IUPAC name of methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate (CID 71600958) is methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate is COC(=O)c1ccc2c3c(n(CCCn4ccnc4)c(=O)c2c1)-c1ccccc1C3=O.
What is the InChIKey of methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate?
The InChIKey is CZWJZYWUPMHZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-31-24(30)15-7-8-16-19(13-15)23(29)27(11-4-10-26-12-9-25-14-26)21-17-5-2-3-6-18(17)22(28)20(16)21/h2-3,5-9,12-14H,4,10-11H2,1H3.
What are the key properties of methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate?
methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate is sourced from PubChem (CID 71600958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).