1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one

C112H133N19O6 — CID 159593118

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one (PubChem CID 159593118) has the molecular formula C112H133N19O6 and a molecular weight of 1841.42 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one
• PubChem CID: 159593118
• Molecular Formula: C112H133N19O6
• Molecular Weight: 1841.42 g/mol
• Exact Mass: 1840.07
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one
• SMILES: C=C/C(=C\C=C\C(\C=C\CCCC)=N\C=C\c1cn[nH]c1C=C)CC(=O)CNCC.CC(C)(C)c1cc(CC(=O)Cc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)no1.CCNCCO.CN(CCO)C1=NCc2ccc(C3Nc4ccc5[nH]ncc5c4C4=C3CCCC4)cc21.CN1CCN(CC(=O)Cc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)CC1
• InChI: InChI=1S/C30H30N4O2.C28H31N5O.C25H27N5O.C25H34N4O.C4H11NO/c1-30(2,3)27-16-20(34-36-27)15-21(35)14-18-8-10-19(11-9-18)29-23-7-5-4-6-22(23)28-24-17-31-33-25(24)12-13-26(28)32-29;1-32-12-14-33(15-13-32)18-21(34)16-19-6-8-20(9-7-19)28-23-5-3-2-4-22(23)27-24-17-29-31-25(24)10-11-26(27)30-28;1-30(10-11-31)25-19-12-15(6-7-16(19)13-26-25)24-18-5-3-2-4-17(18)23-20-14-27-29-21(20)8-9-22(23)28-24;1-5-9-10-11-14-23(27-17-16-22-19-28-29-25(22)7-3)15-12-13-21(6-2)18-24(30)20-26-8-4;1-2-5-3-4-6/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,31,33);6-11,17H,2-5,12-16,18H2,1H3,(H,29,31);6-9,12,14,24,28,31H,2-5,10-11,13H2,1H3,(H,27,29);6-7,11-17,19,26H,2-3,5,8-10,18,20H2,1,4H3,(H,28,29);5-6H,2-4H2,1H3/b;;;14-11+,15-12+,17-16+,21-13+,27-23+
• InChIKey: MKMJMUHCSUOXEI-ULFZGVQNSA-N
• XLogP: 19.59
• TPSA: 328.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1841.42
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one (CID 159593118) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one is C=C/C(=C\C=C\C(\C=C\CCCC)=N\C=C\c1cn[nH]c1C=C)CC(=O)CNCC.CC(C)(C)c1cc(CC(=O)Cc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)no1.CCNCCO.CN(CCO)C1=NCc2ccc(C3Nc4ccc5[nH]ncc5c4C4=C3CCCC4)cc21.CN1CCN(CC(=O)Cc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2)CC1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one?

The InChIKey is MKMJMUHCSUOXEI-ULFZGVQNSA-N. The full InChI is InChI=1S/C30H30N4O2.C28H31N5O.C25H27N5O.C25H34N4O.C4H11NO/c1-30(2,3)27-16-20(34-36-27)15-21(35)14-18-8-10-19(11-9-18)29-23-7-5-4-6-22(23)28-24-17-31-33-25(24)12-13-26(28)32-29;1-32-12-14-33(15-13-32)18-21(34)16-19-6-8-20(9-7-19)28-23-5-3-2-4-22(23)27-24-17-29-31-25(24)10-11-26(27)30-28;1-30(10-11-31)25-19-12-15(6-7-16(19)13-26-25)24-18-5-3-2-4-17(18)23-20-14-27-29-21(20)8-9-22(23)28-24;1-5-9-10-11-14-23(27-17-16-22-19-28-29-25(22)7-3)15-12-13-21(6-2)18-24(30)20-26-8-4;1-2-5-3-4-6/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,31,33);6-11,17H,2-5,12-16,18H2,1H3,(H,29,31);6-9,12,14,24,28,31H,2-5,10-11,13H2,1H3,(H,27,29);6-7,11-17,19,26H,2-3,5,8-10,18,20H2,1,4H3,(H,28,29);5-6H,2-4H2,1H3/b;;;14-11+,15-12+,17-16+,21-13+,27-23+;.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one has a molecular weight of 1841.42 g/mol, XLogP of 19.59, 31 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one;(4Z,6E,9E)-4-ethenyl-8-[(E)-2-(5-ethenyl-1H-pyrazol-4-yl)ethenyl]imino-1-(ethylamino)tetradeca-4,6,9-trien-2-one;2-(ethylamino)ethanol;2-[[6-(6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-3H-isoindol-1-yl]-methylamino]ethanol;1-(4-methylpiperazin-1-yl)-3-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]propan-2-one is sourced from PubChem (CID 159593118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).