ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate

C21H22ClN3O4 — CID 23723767

IUPACethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1
InChIInChI=1S/C21H22ClN3O4/c1-2-29-19(26)12-23-21(28)25-10-9-14-7-8-16(11-15(14)13-25)24-20(27)17-5-3-4-6-18(17)22/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,28)(H,24,27)
InChIKeyKIJRHKLSAXIHEW-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.22
Rot. Bonds5

About ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate

ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate (PubChem CID 23723767) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate
PubChem CID23723767
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Nameethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1
InChIInChI=1S/C21H22ClN3O4/c1-2-29-19(26)12-23-21(28)25-10-9-14-7-8-16(11-15(14)13-25)24-20(27)17-5-3-4-6-18(17)22/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,28)(H,24,27)
InChIKeyKIJRHKLSAXIHEW-UHFFFAOYSA-N
XLogP3.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate (CID 23723767) is ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1.
What is the InChIKey of ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate?
The InChIKey is KIJRHKLSAXIHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-2-29-19(26)12-23-21(28)25-10-9-14-7-8-16(11-15(14)13-25)24-20(27)17-5-3-4-6-18(17)22/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,28)(H,24,27).
What are the key properties of ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate?
ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate has a molecular weight of 415.88 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]acetate is sourced from PubChem (CID 23723767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).