1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane

C57H80N6O6 — CID 171564765

About 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane

1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane (PubChem CID 171564765) has the molecular formula C57H80N6O6 and a molecular weight of 945.30 g/mol. Its IUPAC name is 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane.

Molecular Properties

• Compound Name: 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane
• PubChem CID: 171564765
• Molecular Formula: C57H80N6O6
• Molecular Weight: 945.30 g/mol
• Exact Mass: 944.61
• IUPAC Name: 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane
• SMILES: CC.CC(=O)c1ccc(N2CC3C[C@H]3C2)cc1.CC1C(C)(C)C(Oc2ccc(C#N)c3[nH]c(=O)ccc23)C1(C)C.CCC.CCCN(CCC)c1ccc(C=O)c(CN(C)C2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C20H29N3O3.C19H22N2O2.C13H15NO.C3H8.C2H6/c1-4-10-23(11-5-2)17-7-6-15(14-24)16(12-17)13-22(3)18-8-9-19(25)21-20(18)26;1-11-18(2,3)17(19(11,4)5)23-14-8-6-12(10-20)16-13(14)7-9-15(22)21-16;1-9(15)10-2-4-13(5-3-10)14-7-11-6-12(11)8-14;1-3-2;1-2/h6-7,12,14,18H,4-5,8-11,13H2,1-3H3,(H,21,25,26);6-9,11,17H,1-5H3,(H,21,22);2-5,11-12H,6-8H2,1H3;3H2,1-2H3;1-2H3/t;;11-,12?;;/m..0../s1
• InChIKey: DYKQWLWLKCJYFV-WDRZEKQNSA-N
• XLogP: 11.00
• TPSA: 155.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.30
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane?

The IUPAC name of 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane (CID 171564765) is 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane.

What is the SMILES notation for 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane?

The canonical SMILES for 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane is CC.CC(=O)c1ccc(N2CC3C[C@H]3C2)cc1.CC1C(C)(C)C(Oc2ccc(C#N)c3[nH]c(=O)ccc23)C1(C)C.CCC.CCCN(CCC)c1ccc(C=O)c(CN(C)C2CCC(=O)NC2=O)c1.

What is the InChIKey of 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane?

The InChIKey is DYKQWLWLKCJYFV-WDRZEKQNSA-N. The full InChI is InChI=1S/C20H29N3O3.C19H22N2O2.C13H15NO.C3H8.C2H6/c1-4-10-23(11-5-2)17-7-6-15(14-24)16(12-17)13-22(3)18-8-9-19(25)21-20(18)26;1-11-18(2,3)17(19(11,4)5)23-14-8-6-12(10-20)16-13(14)7-9-15(22)21-16;1-9(15)10-2-4-13(5-3-10)14-7-11-6-12(11)8-14;1-3-2;1-2/h6-7,12,14,18H,4-5,8-11,13H2,1-3H3,(H,21,25,26);6-9,11,17H,1-5H3,(H,21,22);2-5,11-12H,6-8H2,1H3;3H2,1-2H3;1-2H3/t;;11-,12?;;/m..0../s1.

What are the key properties of 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane?

1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane has a molecular weight of 945.30 g/mol, XLogP of 11.00, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]ethanone;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-(dipropylamino)benzaldehyde;ethane;2-oxo-5-(2,2,3,4,4-pentamethylcyclobutyl)oxy-1H-quinoline-8-carbonitrile;propane is sourced from PubChem (CID 171564765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).