4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide

C26H21ClN4O4 — CID 156906553

IUPAC4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide
SMILESNC(=O)c1ccc(OCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H21ClN4O4/c27-19-6-3-5-17(12-19)24(26(34)30-22-14-29-13-18-4-1-2-7-21(18)22)31-23(32)15-35-20-10-8-16(9-11-20)25(28)33/h1-14,24H,15H2,(H2,28,33)(H,30,34)(H,31,32)
InChIKeyHZRXTJZXTSNCRY-UHFFFAOYSA-N
MW488.93 g/mol
LogP3.86
Rot. Bonds8

About 4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide

4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide (PubChem CID 156906553) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is 4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide
PubChem CID156906553
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Name4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide
SMILESNC(=O)c1ccc(OCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H21ClN4O4/c27-19-6-3-5-17(12-19)24(26(34)30-22-14-29-13-18-4-1-2-7-21(18)22)31-23(32)15-35-20-10-8-16(9-11-20)25(28)33/h1-14,24H,15H2,(H2,28,33)(H,30,34)(H,31,32)
InChIKeyHZRXTJZXTSNCRY-UHFFFAOYSA-N
XLogP3.86
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide?
The IUPAC name of 4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide (CID 156906553) is 4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide.
What is the SMILES notation for 4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide?
The canonical SMILES for 4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide is NC(=O)c1ccc(OCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide?
The InChIKey is HZRXTJZXTSNCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c27-19-6-3-5-17(12-19)24(26(34)30-22-14-29-13-18-4-1-2-7-21(18)22)31-23(32)15-35-20-10-8-16(9-11-20)25(28)33/h1-14,24H,15H2,(H2,28,33)(H,30,34)(H,31,32).
What are the key properties of 4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide?
4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide has a molecular weight of 488.93 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide is sourced from PubChem (CID 156906553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).