ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate

C22H25N3O6 — CID 68584446

IUPACethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(CC#CNC(=O)OC(C)(C)C)cc3c1=O)OCN2C
InChIInChI=1S/C22H25N3O6/c1-6-29-20(27)16-12-25-18-15(19(16)26)10-14(11-17(18)30-13-24(25)5)8-7-9-23-21(28)31-22(2,3)4/h10-12H,6,8,13H2,1-5H3,(H,23,28)
InChIKeyAHXKJHDGQNPBCO-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.12
Rot. Bonds3

About ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate

ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate (PubChem CID 68584446) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
PubChem CID68584446
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Nameethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(CC#CNC(=O)OC(C)(C)C)cc3c1=O)OCN2C
InChIInChI=1S/C22H25N3O6/c1-6-29-20(27)16-12-25-18-15(19(16)26)10-14(11-17(18)30-13-24(25)5)8-7-9-23-21(28)31-22(2,3)4/h10-12H,6,8,13H2,1-5H3,(H,23,28)
InChIKeyAHXKJHDGQNPBCO-UHFFFAOYSA-N
XLogP2.12
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate with MolForge

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Related Compounds

ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
CID 68582190
ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 171845228
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
ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 68942082
7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid
CID 68944299
ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 171845254
ethyl 7-fluoro-2-methyl-10-oxo-6-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 14576665
ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 10973728
ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate
CID 23284680
ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate
CID 68943399
ethyl 19-fluoro-18-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-22-oxo-16-oxa-1-azahexacyclo[15.7.1.02,15.05,14.06,11.021,25]pentacosa-2(15),3,5(14),6,8,10,12,17(25),18,20,23-undecaene-23-carboxylate
CID 10864991
ethyl 1,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dioxoquinoxaline-6-carboxylate
CID 156537612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
The IUPAC name of ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate (CID 68584446) is ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
The canonical SMILES for ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate is CCOC(=O)c1cn2c3c(cc(CC#CNC(=O)OC(C)(C)C)cc3c1=O)OCN2C.
What is the InChIKey of ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
The InChIKey is AHXKJHDGQNPBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-6-29-20(27)16-12-25-18-15(19(16)26)10-14(11-17(18)30-13-24(25)5)8-7-9-23-21(28)31-22(2,3)4/h10-12H,6,8,13H2,1-5H3,(H,23,28).
What are the key properties of ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate is sourced from PubChem (CID 68584446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).