methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate

C18H15ClN2O2 — CID 122222202

IUPACmethyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate
SMILESCOC(=O)CNc1nc(-c2ccccc2)cc2ccc(Cl)cc12
InChIInChI=1S/C18H15ClN2O2/c1-23-17(22)11-20-18-15-10-14(19)8-7-13(15)9-16(21-18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,21)
InChIKeyDDFUPMOFGHVDBR-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.14
Rot. Bonds4

About methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate

methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate (PubChem CID 122222202) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate
PubChem CID122222202
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Namemethyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate
SMILESCOC(=O)CNc1nc(-c2ccccc2)cc2ccc(Cl)cc12
InChIInChI=1S/C18H15ClN2O2/c1-23-17(22)11-20-18-15-10-14(19)8-7-13(15)9-16(21-18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,21)
InChIKeyDDFUPMOFGHVDBR-UHFFFAOYSA-N
XLogP4.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[6-[(4-chlorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385061
methyl 2-[[2-(ethylamino)quinazolin-4-yl]amino]acetate
CID 80777540
methyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 12784958
N-tert-butyl-6-chloro-2-phenylquinolin-4-amine
CID 166442508
6-chloro-N-[(4-chlorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 4632644
7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate
CID 159549627
methyl 6-chloro-2-ethyl-4-phenylquinoline-3-carboxylate
CID 139242418
methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate
CID 82570466
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate
CID 71283567
methyl 2-(2-bromo-4-chloroanilino)acetate
CID 80978880

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate?
The IUPAC name of methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate (CID 122222202) is methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate?
The canonical SMILES for methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate is COC(=O)CNc1nc(-c2ccccc2)cc2ccc(Cl)cc12.
What is the InChIKey of methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate?
The InChIKey is DDFUPMOFGHVDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-23-17(22)11-20-18-15-10-14(19)8-7-13(15)9-16(21-18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate?
methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate has a molecular weight of 326.78 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate is sourced from PubChem (CID 122222202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).