2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide

C116H118N26O12 — CID 159438655

IUPAC2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(C)=O)CC(=O)N32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccccn4)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4cccnc4)CC(=O)N32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccoc4)CCN32)ncc1C
InChIInChI=1S/C30H29N7O3.C30H31N7O2.C29H30N6O3.C27H28N6O4/c1-19-14-33-28(13-25(19)35-24-8-4-3-7-23(24)30(39)31-2)34-20-9-10-26-27(12-20)40-18-22-16-36(17-29(38)37(22)26)21-6-5-11-32-15-21;1-20-17-33-28(16-25(20)35-24-8-4-3-7-23(24)30(38)31-2)34-21-10-11-26-27(15-21)39-19-22-18-36(13-14-37(22)26)29-9-5-6-12-32-29;1-19-15-31-28(14-25(19)33-24-6-4-3-5-23(24)29(36)30-2)32-20-7-8-26-27(13-20)38-18-22-16-34(10-11-35(22)26)21-9-12-37-17-21;1-16-12-29-25(11-22(16)31-21-7-5-4-6-20(21)27(36)28-3)30-18-8-9-23-24(10-18)37-15-19-13-32(17(2)34)14-26(35)33(19)23/h3-15,22H,16-18H2,1-2H3,(H,31,39)(H2,33,34,35);3-12,15-17,22H,13-14,18-19H2,1-2H3,(H,31,38)(H2,33,34,35);3-9,12-15,17,22H,10-11,16,18H2,1-2H3,(H,30,36)(H2,31,32,33);4-12,19H,13-15H2,1-3H3,(H,28,36)(H2,29,30,31)
InChIKeyLRWXMYCNMNUEFG-UHFFFAOYSA-N
MW2068.39 g/mol
LogP17.08
Rot. Bonds23

About 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide

2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide (PubChem CID 159438655) has the molecular formula C116H118N26O12 and a molecular weight of 2068.39 g/mol. Its IUPAC name is 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide
PubChem CID159438655
Molecular FormulaC116H118N26O12
Molecular Weight2068.39 g/mol
Exact Mass2066.94
IUPAC Name2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(C)=O)CC(=O)N32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccccn4)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4cccnc4)CC(=O)N32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccoc4)CCN32)ncc1C
InChIInChI=1S/C30H29N7O3.C30H31N7O2.C29H30N6O3.C27H28N6O4/c1-19-14-33-28(13-25(19)35-24-8-4-3-7-23(24)30(39)31-2)34-20-9-10-26-27(12-20)40-18-22-16-36(17-29(38)37(22)26)21-6-5-11-32-15-21;1-20-17-33-28(16-25(20)35-24-8-4-3-7-23(24)30(38)31-2)34-21-10-11-26-27(15-21)39-19-22-18-36(13-14-37(22)26)29-9-5-6-12-32-29;1-19-15-31-28(14-25(19)33-24-6-4-3-5-23(24)29(36)30-2)32-20-7-8-26-27(13-20)38-18-22-16-34(10-11-35(22)26)21-9-12-37-17-21;1-16-12-29-25(11-22(16)31-21-7-5-4-6-20(21)27(36)28-3)30-18-8-9-23-24(10-18)37-15-19-13-32(17(2)34)14-26(35)33(19)23/h3-15,22H,16-18H2,1-2H3,(H,31,39)(H2,33,34,35);3-12,15-17,22H,13-14,18-19H2,1-2H3,(H,31,38)(H2,33,34,35);3-9,12-15,17,22H,10-11,16,18H2,1-2H3,(H,30,36)(H2,31,32,33);4-12,19H,13-15H2,1-3H3,(H,28,36)(H2,29,30,31)
InChIKeyLRWXMYCNMNUEFG-UHFFFAOYSA-N
XLogP17.08
TPSA417.17 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002068.39
LogP ≤ 517.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Analyze 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide with MolForge

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Related Compounds

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US11208696, Example 27
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4-[2-[2-[4-[4-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide?
The IUPAC name of 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide (CID 159438655) is 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide?
The canonical SMILES for 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(C)=O)CC(=O)N32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccccn4)CCN32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4cccnc4)CC(=O)N32)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccoc4)CCN32)ncc1C.
What is the InChIKey of 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide?
The InChIKey is LRWXMYCNMNUEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3.C30H31N7O2.C29H30N6O3.C27H28N6O4/c1-19-14-33-28(13-25(19)35-24-8-4-3-7-23(24)30(39)31-2)34-20-9-10-26-27(12-20)40-18-22-16-36(17-29(38)37(22)26)21-6-5-11-32-15-21;1-20-17-33-28(16-25(20)35-24-8-4-3-7-23(24)30(38)31-2)34-21-10-11-26-27(15-21)39-19-22-18-36(13-14-37(22)26)29-9-5-6-12-32-29;1-19-15-31-28(14-25(19)33-24-6-4-3-5-23(24)29(36)30-2)32-20-7-8-26-27(13-20)38-18-22-16-34(10-11-35(22)26)21-9-12-37-17-21;1-16-12-29-25(11-22(16)31-21-7-5-4-6-20(21)27(36)28-3)30-18-8-9-23-24(10-18)37-15-19-13-32(17(2)34)14-26(35)33(19)23/h3-15,22H,16-18H2,1-2H3,(H,31,39)(H2,33,34,35);3-12,15-17,22H,13-14,18-19H2,1-2H3,(H,31,38)(H2,33,34,35);3-9,12-15,17,22H,10-11,16,18H2,1-2H3,(H,30,36)(H2,31,32,33);4-12,19H,13-15H2,1-3H3,(H,28,36)(H2,29,30,31).
What are the key properties of 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide?
2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide has a molecular weight of 2068.39 g/mol, XLogP of 17.08, 23 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[[2-[[3-(furan-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 159438655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).