ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate

C22H28N4O5 — CID 45105970

IUPACethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIInChI=1S/C22H28N4O5/c1-2-31-22(30)25-13-9-17(10-14-25)24-19(27)7-11-23-20(28)15-26-12-8-16-5-3-4-6-18(16)21(26)29/h3-6,8,12,17H,2,7,9-11,13-15H2,1H3,(H,23,28)(H,24,27)
InChIKeyNBBSQRKGEHUVLZ-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.24
Rot. Bonds7

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

ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate (PubChem CID 45105970) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate
PubChem CID45105970
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nameethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIInChI=1S/C22H28N4O5/c1-2-31-22(30)25-13-9-17(10-14-25)24-19(27)7-11-23-20(28)15-26-12-8-16-5-3-4-6-18(16)21(26)29/h3-6,8,12,17H,2,7,9-11,13-15H2,1H3,(H,23,28)(H,24,27)
InChIKeyNBBSQRKGEHUVLZ-UHFFFAOYSA-N
XLogP1.24
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate (CID 45105970) is ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1.
What is the InChIKey of ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate?
The InChIKey is NBBSQRKGEHUVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-2-31-22(30)25-13-9-17(10-14-25)24-19(27)7-11-23-20(28)15-26-12-8-16-5-3-4-6-18(16)21(26)29/h3-6,8,12,17H,2,7,9-11,13-15H2,1H3,(H,23,28)(H,24,27).
What are the key properties of ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 45105970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).