methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate

C26H27N3O3 — CID 57455514

IUPACmethyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc2cc[nH]c(=O)c2c2cc(-c3cccc(CNCCN(C)C)c3)ccc12
InChIInChI=1S/C26H27N3O3/c1-29(2)12-11-27-16-17-5-4-6-18(13-17)19-7-8-21-22(14-19)24-20(9-10-28-25(24)30)15-23(21)26(31)32-3/h4-10,13-15,27H,11-12,16H2,1-3H3,(H,28,30)
InChIKeyFISIJFACIVOXMA-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.79
Rot. Bonds7

About methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate

methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate (PubChem CID 57455514) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate
PubChem CID57455514
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namemethyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc2cc[nH]c(=O)c2c2cc(-c3cccc(CNCCN(C)C)c3)ccc12
InChIInChI=1S/C26H27N3O3/c1-29(2)12-11-27-16-17-5-4-6-18(13-17)19-7-8-21-22(14-19)24-20(9-10-28-25(24)30)15-23(21)26(31)32-3/h4-10,13-15,27H,11-12,16H2,1-3H3,(H,28,30)
InChIKeyFISIJFACIVOXMA-UHFFFAOYSA-N
XLogP3.79
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate?
The IUPAC name of methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate (CID 57455514) is methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate is COC(=O)c1cc2cc[nH]c(=O)c2c2cc(-c3cccc(CNCCN(C)C)c3)ccc12.
What is the InChIKey of methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate?
The InChIKey is FISIJFACIVOXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-29(2)12-11-27-16-17-5-4-6-18(13-17)19-7-8-21-22(14-19)24-20(9-10-28-25(24)30)15-23(21)26(31)32-3/h4-10,13-15,27H,11-12,16H2,1-3H3,(H,28,30).
What are the key properties of methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate?
methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-1-oxo-2H-benzo[h]isoquinoline-6-carboxylate is sourced from PubChem (CID 57455514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).