ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate

C25H24N2O5 — CID 139217785

IUPACethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)n3c4c(cccc24)CCC3)C1c1ccc(OC)cc1
InChIInChI=1S/C25H24N2O5/c1-3-31-25(29)20-18(14-9-11-16(30-2)12-10-14)19-22(32-23(20)26)17-8-4-6-15-7-5-13-27(21(15)17)24(19)28/h4,6,8-12,18H,3,5,7,13,26H2,1-2H3
InChIKeyNUOWOSPFGVIOKK-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.21
Rot. Bonds4

About ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate

ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate (PubChem CID 139217785) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate
PubChem CID139217785
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Nameethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)n3c4c(cccc24)CCC3)C1c1ccc(OC)cc1
InChIInChI=1S/C25H24N2O5/c1-3-31-25(29)20-18(14-9-11-16(30-2)12-10-14)19-22(32-23(20)26)17-8-4-6-15-7-5-13-27(21(15)17)24(19)28/h4,6,8-12,18H,3,5,7,13,26H2,1-2H3
InChIKeyNUOWOSPFGVIOKK-UHFFFAOYSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate with MolForge

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Related Compounds

ethyl 2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 3800977
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 1427519
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 1426600
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
6-hydroxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),13(17),14-tetraene-4,8-dione
CID 59754434
ethyl (4R)-2-amino-6-ethyl-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 7287332
ethyl (4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 27521655
ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810414
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810415
ethyl (4R)-2-amino-4-(4-chlorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 7311021
ethyl 2-amino-4-(4-ethylphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 17340859
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate?
The IUPAC name of ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate (CID 139217785) is ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate?
The canonical SMILES for ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate is CCOC(=O)C1=C(N)Oc2c(c(=O)n3c4c(cccc24)CCC3)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate?
The InChIKey is NUOWOSPFGVIOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-3-31-25(29)20-18(14-9-11-16(30-2)12-10-14)19-22(32-23(20)26)17-8-4-6-15-7-5-13-27(21(15)17)24(19)28/h4,6,8-12,18H,3,5,7,13,26H2,1-2H3.
What are the key properties of ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate?
ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-(4-methoxyphenyl)-8-oxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),4,13(17),14-pentaene-5-carboxylate is sourced from PubChem (CID 139217785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).