ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate

C17H20N2O3 — CID 54532612

IUPACethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
SMILESCCOC(=O)N1CCc2nc3ccccc3c(CO)c2CC1
InChIInChI=1S/C17H20N2O3/c1-2-22-17(21)19-9-7-13-14(11-20)12-5-3-4-6-15(12)18-16(13)8-10-19/h3-6,20H,2,7-11H2,1H3
InChIKeyYXOMAGIBDJWDQY-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.28
Rot. Bonds2

About ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate

ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate (PubChem CID 54532612) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
PubChem CID54532612
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
SMILESCCOC(=O)N1CCc2nc3ccccc3c(CO)c2CC1
InChIInChI=1S/C17H20N2O3/c1-2-22-17(21)19-9-7-13-14(11-20)12-5-3-4-6-15(12)18-16(13)8-10-19/h3-6,20H,2,7-11H2,1H3
InChIKeyYXOMAGIBDJWDQY-UHFFFAOYSA-N
XLogP2.28
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate with MolForge

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Related Compounds

3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid
CID 152744887
ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
CID 54448460
phenyl 11-chloro-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
CID 54436714
ethyl 5-amino-7-chloro-3,4-dihydro-1H-benzo[b][1,7]naphthyridine-2-carboxylate
CID 10638316
ethyl 10-carbamoyl-8-methoxy-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-2-carboxylate
CID 10782569
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 3-(2-methylphenyl)-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepine-6-carboxylate
CID 135367920
phenacyl 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999629
[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860012
2-(11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinolin-3-yl)-1-morpholin-4-ylethanone
CID 158645776
ethyl 4-(quinoline-4-carbonyl)piperazine-1-carboxylate
CID 110694883
ethyl 4-(2-pyridin-3-ylquinazolin-4-yl)piperazine-1-carboxylate
CID 4880874

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The IUPAC name of ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate (CID 54532612) is ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The canonical SMILES for ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate is CCOC(=O)N1CCc2nc3ccccc3c(CO)c2CC1.
What is the InChIKey of ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The InChIKey is YXOMAGIBDJWDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-22-17(21)19-9-7-13-14(11-20)12-5-3-4-6-15(12)18-16(13)8-10-19/h3-6,20H,2,7-11H2,1H3.
What are the key properties of ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(hydroxymethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate is sourced from PubChem (CID 54532612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).