ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid

C80H88N12O12 — CID 91588017

IUPACethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid
SMILESCCOC(=O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCN(C)c1ccccn1)c1ccccc1.CCOC(=O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCNc1ccccn1)c1ccccc1.O=C(O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCNc1ccccn1)c1ccccc1
InChIInChI=1S/C28H32N4O4.C27H30N4O4.C25H26N4O4/c1-3-35-28(34)19-23(21-10-5-4-6-11-21)30-22-13-14-24-25(18-22)36-20-27(33)32(24)17-9-16-31(2)26-12-7-8-15-29-26;1-2-34-27(33)18-22(20-9-4-3-5-10-20)30-21-12-13-23-24(17-21)35-19-26(32)31(23)16-8-15-29-25-11-6-7-14-28-25;30-24-17-33-22-15-19(28-20(16-25(31)32)18-7-2-1-3-8-18)10-11-21(22)29(24)14-6-13-27-23-9-4-5-12-26-23/h4-8,10-15,18,23,30H,3,9,16-17,19-20H2,1-2H3;3-7,9-14,17,22,30H,2,8,15-16,18-19H2,1H3,(H,28,29);1-5,7-12,15,20,28H,6,13-14,16-17H2,(H,26,27)(H,31,32)
InChIKeyLJSUXYHMIVHRTI-UHFFFAOYSA-N
MW1409.66 g/mol
LogP12.79
Rot. Bonds32

About ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid

ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid (PubChem CID 91588017) has the molecular formula C80H88N12O12 and a molecular weight of 1409.66 g/mol. Its IUPAC name is ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Nameethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid
PubChem CID91588017
Molecular FormulaC80H88N12O12
Molecular Weight1409.66 g/mol
Exact Mass1408.66
IUPAC Nameethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid
SMILESCCOC(=O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCN(C)c1ccccn1)c1ccccc1.CCOC(=O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCNc1ccccn1)c1ccccc1.O=C(O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCNc1ccccn1)c1ccccc1
InChIInChI=1S/C28H32N4O4.C27H30N4O4.C25H26N4O4/c1-3-35-28(34)19-23(21-10-5-4-6-11-21)30-22-13-14-24-25(18-22)36-20-27(33)32(24)17-9-16-31(2)26-12-7-8-15-29-26;1-2-34-27(33)18-22(20-9-4-3-5-10-20)30-21-12-13-23-24(17-21)35-19-26(32)31(23)16-8-15-29-25-11-6-7-14-28-25;30-24-17-33-22-15-19(28-20(16-25(31)32)18-7-2-1-3-8-18)10-11-21(22)29(24)14-6-13-27-23-9-4-5-12-26-23/h4-8,10-15,18,23,30H,3,9,16-17,19-20H2,1-2H3;3-7,9-14,17,22,30H,2,8,15-16,18-19H2,1H3,(H,28,29);1-5,7-12,15,20,28H,6,13-14,16-17H2,(H,26,27)(H,31,32)
InChIKeyLJSUXYHMIVHRTI-UHFFFAOYSA-N
XLogP12.79
TPSA280.58 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001409.66
LogP ≤ 512.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
CID 10195326
3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid
CID 10127029
3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]oxy]-3-phenyl-3-pyridin-3-ylpropanoic acid
CID 11785781
ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 51045402
1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea
CID 126446008
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride
CID 119800546
ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate
CID 167292861
4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194583
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
CID 133454985
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 42786104

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid (CID 91588017) is ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid is CCOC(=O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCN(C)c1ccccn1)c1ccccc1.CCOC(=O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCNc1ccccn1)c1ccccc1.O=C(O)CC(Nc1ccc2c(c1)OCC(=O)N2CCCNc1ccccn1)c1ccccc1.
What is the InChIKey of ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid?
The InChIKey is LJSUXYHMIVHRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4.C27H30N4O4.C25H26N4O4/c1-3-35-28(34)19-23(21-10-5-4-6-11-21)30-22-13-14-24-25(18-22)36-20-27(33)32(24)17-9-16-31(2)26-12-7-8-15-29-26;1-2-34-27(33)18-22(20-9-4-3-5-10-20)30-21-12-13-23-24(17-21)35-19-26(32)31(23)16-8-15-29-25-11-6-7-14-28-25;30-24-17-33-22-15-19(28-20(16-25(31)32)18-7-2-1-3-8-18)10-11-21(22)29(24)14-6-13-27-23-9-4-5-12-26-23/h4-8,10-15,18,23,30H,3,9,16-17,19-20H2,1-2H3;3-7,9-14,17,22,30H,2,8,15-16,18-19H2,1H3,(H,28,29);1-5,7-12,15,20,28H,6,13-14,16-17H2,(H,26,27)(H,31,32).
What are the key properties of ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid?
ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid has a molecular weight of 1409.66 g/mol, XLogP of 12.79, 32 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[3-[methyl(pyridin-2-yl)amino]propyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;ethyl 3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoate;3-[[3-oxo-4-[3-(pyridin-2-ylamino)propyl]-1,4-benzoxazin-7-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 91588017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).