ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H32N2O5 — CID 143018498

IUPACethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(O)c2ccccc12
InChIInChI=1S/C27H32N2O5/c1-4-34-26(32)25-20(15-33-12-11-28)29-19-13-27(2,3)14-22(31)24(19)23(25)18-9-10-21(30)17-8-6-5-7-16(17)18/h5-10,23,29-30H,4,11-15,28H2,1-3H3
InChIKeyHOCQDNRTZYXGGR-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.67
Rot. Bonds7

About ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 143018498) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID143018498
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nameethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(O)c2ccccc12
InChIInChI=1S/C27H32N2O5/c1-4-34-26(32)25-20(15-33-12-11-28)29-19-13-27(2,3)14-22(31)24(19)23(25)18-9-10-21(30)17-8-6-5-7-16(17)18/h5-10,23,29-30H,4,11-15,28H2,1-3H3
InChIKeyHOCQDNRTZYXGGR-UHFFFAOYSA-N
XLogP3.67
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

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-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018513
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)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid
CID 143018515
ethyl (4R)-2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51614399
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)-4-(2-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 11531474
ethyl (4R)-2-ethyl-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099396
ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904
ethyl (4R)-4-amino-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-1H-quinoline-3-carboxylate
CID 143018467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 143018498) is ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(O)c2ccccc12.
What is the InChIKey of ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HOCQDNRTZYXGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-4-34-26(32)25-20(15-33-12-11-28)29-19-13-27(2,3)14-22(31)24(19)23(25)18-9-10-21(30)17-8-6-5-7-16(17)18/h5-10,23,29-30H,4,11-15,28H2,1-3H3.
What are the key properties of ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 143018498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).