ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate

C22H28N2O5 — CID 69440470

IUPACethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2cc(C#CCNC(=O)OC(C)(C)C)ccc2N(CC)C1=O
InChIInChI=1S/C22H28N2O5/c1-6-24-18-11-10-15(9-8-12-23-21(27)29-22(3,4)5)13-16(18)14-17(19(24)25)20(26)28-7-2/h10-11,13,17H,6-7,12,14H2,1-5H3,(H,23,27)
InChIKeyYAJOHSXLYYHTFF-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.65
Rot. Bonds4

About ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate

ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate (PubChem CID 69440470) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate
PubChem CID69440470
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nameethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2cc(C#CCNC(=O)OC(C)(C)C)ccc2N(CC)C1=O
InChIInChI=1S/C22H28N2O5/c1-6-24-18-11-10-15(9-8-12-23-21(27)29-22(3,4)5)13-16(18)14-17(19(24)25)20(26)28-7-2/h10-11,13,17H,6-7,12,14H2,1-5H3,(H,23,27)
InChIKeyYAJOHSXLYYHTFF-UHFFFAOYSA-N
XLogP2.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate
CID 140525838
ethyl 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 69228194
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
CID 70056143
tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
CID 175729452
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-(4-aminobut-2-ynyl)carbamate;hydrochloride
CID 178189908
ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
CID 90549022

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate (CID 69440470) is ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate is CCOC(=O)C1Cc2cc(C#CCNC(=O)OC(C)(C)C)ccc2N(CC)C1=O.
What is the InChIKey of ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate?
The InChIKey is YAJOHSXLYYHTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-6-24-18-11-10-15(9-8-12-23-21(27)29-22(3,4)5)13-16(18)14-17(19(24)25)20(26)28-7-2/h10-11,13,17H,6-7,12,14H2,1-5H3,(H,23,27).
What are the key properties of ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate?
ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 69440470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).