butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione

C61H89F3N4O4 — CID 170728301

About butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione

butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione (PubChem CID 170728301) has the molecular formula C61H89F3N4O4 and a molecular weight of 999.40 g/mol. Its IUPAC name is butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione
• PubChem CID: 170728301
• Molecular Formula: C61H89F3N4O4
• Molecular Weight: 999.40 g/mol
• Exact Mass: 998.68
• IUPAC Name: butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione
• SMILES: C=C(CC1CCC(=O)NC1=O)c1ccc2c(c1CC)OCC2(CCC)CCC.C=C/C(=C\C=C(/CCC)C1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F)CCC(CC)(CCC)CCC.CCC(C)=O
• InChI: InChI=1S/C33H48F3N3.C24H33NO3.C4H8O/c1-7-12-26(14-13-25(10-4)17-20-32(11-5,18-8-2)19-9-3)31-27-15-16-30-29(22-37-38-30)28(27)21-24(6)39(31)23-33(34,35)36;1-5-12-24(13-6-2)15-28-22-18(7-3)19(9-10-20(22)24)16(4)14-17-8-11-21(26)25-23(17)27;1-3-4(2)5/h10,13-16,22,24,31H,4,7-9,11-12,17-21,23H2,1-3,5-6H3,(H,37,38);9-10,17H,4-8,11-15H2,1-3H3,(H,25,26,27);3H2,1-2H3/b25-13+,26-14+;;/t24-,31?;;/m1../s1
• InChIKey: PVXXFZSXMGHPAQ-LISRIUIESA-N
• XLogP: 15.95
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.40
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione?

The IUPAC name of butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione (CID 170728301) is butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione.

What is the SMILES notation for butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione?

The canonical SMILES for butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione is C=C(CC1CCC(=O)NC1=O)c1ccc2c(c1CC)OCC2(CCC)CCC.C=C/C(=C\C=C(/CCC)C1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F)CCC(CC)(CCC)CCC.CCC(C)=O.

What is the InChIKey of butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione?

The InChIKey is PVXXFZSXMGHPAQ-LISRIUIESA-N. The full InChI is InChI=1S/C33H48F3N3.C24H33NO3.C4H8O/c1-7-12-26(14-13-25(10-4)17-20-32(11-5,18-8-2)19-9-3)31-27-15-16-30-29(22-37-38-30)28(27)21-24(6)39(31)23-33(34,35)36;1-5-12-24(13-6-2)15-28-22-18(7-3)19(9-10-20(22)24)16(4)14-17-8-11-21(26)25-23(17)27;1-3-4(2)5/h10,13-16,22,24,31H,4,7-9,11-12,17-21,23H2,1-3,5-6H3,(H,37,38);9-10,17H,4-8,11-15H2,1-3H3,(H,25,26,27);3H2,1-2H3/b25-13+,26-14+;;/t24-,31?;;/m1../s1.

What are the key properties of butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione?

butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione has a molecular weight of 999.40 g/mol, XLogP of 15.95, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-one;(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;3-[2-(7-ethyl-3,3-dipropyl-2H-1-benzofuran-6-yl)prop-2-enyl]piperidine-2,6-dione is sourced from PubChem (CID 170728301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).