2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate

C27H32N4O5 — CID 3237368

IUPAC2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1
InChIInChI=1S/C27H32N4O5/c1-3-30(4-2)17-18-36-27(35)21-9-11-22(12-10-21)29-24(32)13-15-28-25(33)19-31-16-14-20-7-5-6-8-23(20)26(31)34/h5-12,14,16H,3-4,13,15,17-19H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyFQIGVWHVMGPNFE-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.65
Rot. Bonds12

About 2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate

2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate (PubChem CID 3237368) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate
PubChem CID3237368
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1
InChIInChI=1S/C27H32N4O5/c1-3-30(4-2)17-18-36-27(35)21-9-11-22(12-10-21)29-24(32)13-15-28-25(33)19-31-16-14-20-7-5-6-8-23(20)26(31)34/h5-12,14,16H,3-4,13,15,17-19H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyFQIGVWHVMGPNFE-UHFFFAOYSA-N
XLogP2.65
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate (CID 3237368) is 2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate?
The InChIKey is FQIGVWHVMGPNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-3-30(4-2)17-18-36-27(35)21-9-11-22(12-10-21)29-24(32)13-15-28-25(33)19-31-16-14-20-7-5-6-8-23(20)26(31)34/h5-12,14,16H,3-4,13,15,17-19H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of 2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate?
2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate has a molecular weight of 492.58 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 3237368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).