methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate

C19H18Cl2N2O3 — CID 67856757

IUPACmethyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate
SMILESCOC(=O)C1CC(NC(=O)Cc2ccccc2)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H18Cl2N2O3/c1-26-19(25)13-10-16(22-15-9-12(20)8-14(21)18(13)15)23-17(24)7-11-5-3-2-4-6-11/h2-6,8-9,13,16,22H,7,10H2,1H3,(H,23,24)
InChIKeyIUKWWNNLPJYJAH-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.75
Rot. Bonds4

About methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate

methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate (PubChem CID 67856757) has the molecular formula C19H18Cl2N2O3 and a molecular weight of 393.27 g/mol. Its IUPAC name is methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate
PubChem CID67856757
Molecular FormulaC19H18Cl2N2O3
Molecular Weight393.27 g/mol
Exact Mass392.07
IUPAC Namemethyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate
SMILESCOC(=O)C1CC(NC(=O)Cc2ccccc2)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H18Cl2N2O3/c1-26-19(25)13-10-16(22-15-9-12(20)8-14(21)18(13)15)23-17(24)7-11-5-3-2-4-6-11/h2-6,8-9,13,16,22H,7,10H2,1H3,(H,23,24)
InChIKeyIUKWWNNLPJYJAH-UHFFFAOYSA-N
XLogP3.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The IUPAC name of methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate (CID 67856757) is methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate.
What is the SMILES notation for methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The canonical SMILES for methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate is COC(=O)C1CC(NC(=O)Cc2ccccc2)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The InChIKey is IUKWWNNLPJYJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3/c1-26-19(25)13-10-16(22-15-9-12(20)8-14(21)18(13)15)23-17(24)7-11-5-3-2-4-6-11/h2-6,8-9,13,16,22H,7,10H2,1H3,(H,23,24).
What are the key properties of methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate?
methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate has a molecular weight of 393.27 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate is sourced from PubChem (CID 67856757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).