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

C24H26Cl2N2O5 — CID 19747485

IUPAC2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1CC(NC(=O)Cc2ccccc2)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C24H26Cl2N2O5/c1-24(2,3)23(31)33-13-32-22(30)19-12-18(21-16(26)10-15(25)11-17(21)27-19)28-20(29)9-14-7-5-4-6-8-14/h4-8,10-11,18-19,27H,9,12-13H2,1-3H3,(H,28,29)
InChIKeyXXROTNVKFKTTGS-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.67
Rot. Bonds6

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

2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 19747485) has the molecular formula C24H26Cl2N2O5 and a molecular weight of 493.39 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID19747485
Molecular FormulaC24H26Cl2N2O5
Molecular Weight493.39 g/mol
Exact Mass492.12
IUPAC Name2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1CC(NC(=O)Cc2ccccc2)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C24H26Cl2N2O5/c1-24(2,3)23(31)33-13-32-22(30)19-12-18(21-16(26)10-15(25)11-17(21)27-19)28-20(29)9-14-7-5-4-6-8-14/h4-8,10-11,18-19,27H,9,12-13H2,1-3H3,(H,28,29)
InChIKeyXXROTNVKFKTTGS-UHFFFAOYSA-N
XLogP4.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 10884071
(2R,4S)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168515
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54157557
5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747420
methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 15168541
hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 67691130
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690723
5,7-dichloro-4-[(2-naphthalen-2-ylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747541
5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747629
(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690698
methyl 5,7-dichloro-2-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 67856757
methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 67690889

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 19747485) is 2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1CC(NC(=O)Cc2ccccc2)c2c(Cl)cc(Cl)cc2N1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is XXROTNVKFKTTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O5/c1-24(2,3)23(31)33-13-32-22(30)19-12-18(21-16(26)10-15(25)11-17(21)27-19)28-20(29)9-14-7-5-4-6-8-14/h4-8,10-11,18-19,27H,9,12-13H2,1-3H3,(H,28,29).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 493.39 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 19747485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).