ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate

C23H30ClN3O4 — CID 143018467

IUPACethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)[C@]1(N)c1ccccc1Cl
InChIInChI=1S/C23H30ClN3O4/c1-4-31-21(29)20-17(13-30-10-9-25)27-16-11-22(2,3)12-18(28)19(16)23(20,26)14-7-5-6-8-15(14)24/h5-8,27H,4,9-13,25-26H2,1-3H3/t23-/m1/s1
InChIKeyDSUMRMSSHFPEIP-HSZRJFAPSA-N
MW447.96 g/mol
LogP2.53
Rot. Bonds7

About ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate

ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate (PubChem CID 143018467) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate
PubChem CID143018467
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Nameethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)[C@]1(N)c1ccccc1Cl
InChIInChI=1S/C23H30ClN3O4/c1-4-31-21(29)20-17(13-30-10-9-25)27-16-11-22(2,3)12-18(28)19(16)23(20,26)14-7-5-6-8-15(14)24/h5-8,27H,4,9-13,25-26H2,1-3H3/t23-/m1/s1
InChIKeyDSUMRMSSHFPEIP-HSZRJFAPSA-N
XLogP2.53
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018509
ethyl 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11539200
ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018498
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018517
ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018491
ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018513
ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11612291
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid
CID 143018515
ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
CID 11840251
ethyl (4R)-2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51614399
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate (CID 143018467) is ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)[C@]1(N)c1ccccc1Cl.
What is the InChIKey of ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate?
The InChIKey is DSUMRMSSHFPEIP-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-4-31-21(29)20-17(13-30-10-9-25)27-16-11-22(2,3)12-18(28)19(16)23(20,26)14-7-5-6-8-15(14)24/h5-8,27H,4,9-13,25-26H2,1-3H3/t23-/m1/s1.
What are the key properties of ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate?
ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate has a molecular weight of 447.96 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 143018467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).