3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one

C60H79N9O6 — CID 177197703

About 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one

3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one (PubChem CID 177197703) has the molecular formula C60H79N9O6 and a molecular weight of 1022.35 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one
• PubChem CID: 177197703
• Molecular Formula: C60H79N9O6
• Molecular Weight: 1022.35 g/mol
• Exact Mass: 1021.62
• IUPAC Name: 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one
• SMILES: C/C1=C(c2ccc3cnc(Nc4ccc(C5CCN(C6CCN(C7=CC=C(C8CCC(=O)NC8=O)CC=C7)CC6)CC5)cc4)nc3c2)/C=N/COCCN[C@H]1C.C=C/C(=C\C)C1CCC(=O)NC1=O.CC.CC(C)=O
• InChI: InChI=1S/C45H54N8O3.C10H13NO2.C3H6O.C2H6/c1-30-31(2)47-20-25-56-29-46-28-41(30)35-6-7-36-27-48-45(50-42(36)26-35)49-37-11-8-32(9-12-37)33-16-21-52(22-17-33)39-18-23-53(24-19-39)38-5-3-4-34(10-13-38)40-14-15-43(54)51-44(40)55;1-3-7(4-2)8-5-6-9(12)11-10(8)13;1-3(2)4;1-2/h3,5-13,26-28,31,33,39-40,47H,4,14-25,29H2,1-2H3,(H,48,49,50)(H,51,54,55);3-4,8H,1,5-6H2,2H3,(H,11,12,13);1-2H3;1-2H3/b41-30+,46-28+;7-4+;;/t31-,40?;;;/m0.../s1
• InChIKey: WTNYMQQLMYXSAD-MRXFVUTMSA-N
• XLogP: 9.44
• TPSA: 187.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.35
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one?

The IUPAC name of 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one (CID 177197703) is 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one.

What is the SMILES notation for 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one?

The canonical SMILES for 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one is C/C1=C(c2ccc3cnc(Nc4ccc(C5CCN(C6CCN(C7=CC=C(C8CCC(=O)NC8=O)CC=C7)CC6)CC5)cc4)nc3c2)/C=N/COCCN[C@H]1C.C=C/C(=C\C)C1CCC(=O)NC1=O.CC.CC(C)=O.

What is the InChIKey of 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one?

The InChIKey is WTNYMQQLMYXSAD-MRXFVUTMSA-N. The full InChI is InChI=1S/C45H54N8O3.C10H13NO2.C3H6O.C2H6/c1-30-31(2)47-20-25-56-29-46-28-41(30)35-6-7-36-27-48-45(50-42(36)26-35)49-37-11-8-32(9-12-37)33-16-21-52(22-17-33)39-18-23-53(24-19-39)38-5-3-4-34(10-13-38)40-14-15-43(54)51-44(40)55;1-3-7(4-2)8-5-6-9(12)11-10(8)13;1-3(2)4;1-2/h3,5-13,26-28,31,33,39-40,47H,4,14-25,29H2,1-2H3,(H,48,49,50)(H,51,54,55);3-4,8H,1,5-6H2,2H3,(H,11,12,13);1-2H3;1-2H3/b41-30+,46-28+;7-4+;;/t31-,40?;;;/m0.../s1.

What are the key properties of 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one?

3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one has a molecular weight of 1022.35 g/mol, XLogP of 9.44, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[4-[[7-[(3Z,5Z,7S)-6,7-dimethyl-7,8,9,10-tetrahydro-2H-1,3,8-oxadiazecin-5-yl]quinazolin-2-yl]amino]phenyl]piperidin-1-yl]piperidin-1-yl]cyclohepta-1,3,5-trien-1-yl]piperidine-2,6-dione;ethane;3-[(3E)-penta-1,3-dien-3-yl]piperidine-2,6-dione;propan-2-one is sourced from PubChem (CID 177197703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).