methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate

C20H17Cl2N3O3 — CID 71283621

IUPACmethyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(NCC(=O)NCc2cccnc2)c2c(Cl)cc(Cl)cc2c1
InChIInChI=1S/C20H17Cl2N3O3/c1-28-20(27)14-5-13-6-15(21)8-16(22)19(13)17(7-14)24-11-18(26)25-10-12-3-2-4-23-9-12/h2-9,24H,10-11H2,1H3,(H,25,26)
InChIKeyZRCOCCCSGFERRI-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.06
Rot. Bonds6

About methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate

methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate (PubChem CID 71283621) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate
PubChem CID71283621
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Namemethyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(NCC(=O)NCc2cccnc2)c2c(Cl)cc(Cl)cc2c1
InChIInChI=1S/C20H17Cl2N3O3/c1-28-20(27)14-5-13-6-15(21)8-16(22)19(13)17(7-14)24-11-18(26)25-10-12-3-2-4-23-9-12/h2-9,24H,10-11H2,1H3,(H,25,26)
InChIKeyZRCOCCCSGFERRI-UHFFFAOYSA-N
XLogP4.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(2-anilino-2-oxoethyl)amino]-5,7-dichloronaphthalene-2-carboxylate
CID 71283497
2-(2,3-dichloroanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999597
methyl 5,7-dichloro-4-(methylamino)naphthalene-2-carboxylate
CID 71283288
methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109157989
2-(2-chloro-4,6-dimethylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999536
2-(2-methylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999506
methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate
CID 109023727
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
4-tert-butyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 27554699
methyl 3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682617
2-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 60536820
N-benzyl-2-(2,4,6-trichloroanilino)acetamide
CID 28992616

Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate?
The IUPAC name of methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate (CID 71283621) is methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate?
The canonical SMILES for methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate is COC(=O)c1cc(NCC(=O)NCc2cccnc2)c2c(Cl)cc(Cl)cc2c1.
What is the InChIKey of methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate?
The InChIKey is ZRCOCCCSGFERRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-28-20(27)14-5-13-6-15(21)8-16(22)19(13)17(7-14)24-11-18(26)25-10-12-3-2-4-23-9-12/h2-9,24H,10-11H2,1H3,(H,25,26).
What are the key properties of methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate?
methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate has a molecular weight of 418.28 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate is sourced from PubChem (CID 71283621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).