ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate

C26H24N4O4 — CID 135925126

IUPACethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate
SMILESCCOC(=O)CN1Cc2cc(NCc3ccc4ccc5nc(C)[nH]c(=O)c5c4c3)ccc2C1=O
InChIInChI=1S/C26H24N4O4/c1-3-34-23(31)14-30-13-18-11-19(7-8-20(18)26(30)33)27-12-16-4-5-17-6-9-22-24(21(17)10-16)25(32)29-15(2)28-22/h4-11,27H,3,12-14H2,1-2H3,(H,28,29,32)
InChIKeyYIWUURLJJDGWCM-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate

ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate (PubChem CID 135925126) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate
PubChem CID135925126
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Nameethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate
SMILESCCOC(=O)CN1Cc2cc(NCc3ccc4ccc5nc(C)[nH]c(=O)c5c4c3)ccc2C1=O
InChIInChI=1S/C26H24N4O4/c1-3-34-23(31)14-30-13-18-11-19(7-8-20(18)26(30)33)27-12-16-4-5-17-6-9-22-24(21(17)10-16)25(32)29-15(2)28-22/h4-11,27H,3,12-14H2,1-2H3,(H,28,29,32)
InChIKeyYIWUURLJJDGWCM-UHFFFAOYSA-N
XLogP3.52
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate (CID 135925126) is ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate is CCOC(=O)CN1Cc2cc(NCc3ccc4ccc5nc(C)[nH]c(=O)c5c4c3)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate?
The InChIKey is YIWUURLJJDGWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-3-34-23(31)14-30-13-18-11-19(7-8-20(18)26(30)33)27-12-16-4-5-17-6-9-22-24(21(17)10-16)25(32)29-15(2)28-22/h4-11,27H,3,12-14H2,1-2H3,(H,28,29,32).
What are the key properties of ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate?
ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate has a molecular weight of 456.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 135925126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).