1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one

C101H161N13O9 — CID 159902897

About 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one

1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 159902897) has the molecular formula C101H161N13O9 and a molecular weight of 1701.48 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

• Compound Name: 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
• PubChem CID: 159902897
• Molecular Formula: C101H161N13O9
• Molecular Weight: 1701.48 g/mol
• Exact Mass: 1700.25
• IUPAC Name: 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
• SMILES: CC(C)(C)C(=O)CN1CCC(CN2CCN(c3ccc(C(=O)C(C)(C)C)cn3)CC2)CC1.CC(C)(C)C(=O)CN1CCN(CCC2CCN(c3ccc(C(=O)C(C)(C)C)cn3)C2)CC1.CC(C)(C)C(=O)CN1C[C@@H]2C[C@H]1CN2CCCc1cccc(C(=O)C(C)(C)C)c1.C[C@@H]1CN(CCOCC(=O)C(C)(C)C)C[C@H](C)N1c1ccc(C(=O)C(C)(C)C)cn1
• InChI: InChI=1S/2C26H42N4O2.C25H38N2O2.C24H39N3O3/c1-25(2,3)22(31)19-29-15-13-28(14-16-29)11-9-20-10-12-30(18-20)23-8-7-21(17-27-23)24(32)26(4,5)6;1-25(2,3)22(31)19-28-11-9-20(10-12-28)18-29-13-15-30(16-14-29)23-8-7-21(17-27-23)24(32)26(4,5)6;1-24(2,3)22(28)17-27-16-20-14-21(27)15-26(20)12-8-10-18-9-7-11-19(13-18)23(29)25(4,5)6;1-17-14-26(11-12-30-16-20(28)23(3,4)5)15-18(2)27(17)21-10-9-19(13-25-21)22(29)24(6,7)8/h2*7-8,17,20H,9-16,18-19H2,1-6H3;7,9,11,13,20-21H,8,10,12,14-17H2,1-6H3;9-10,13,17-18H,11-12,14-16H2,1-8H3/t;;20-,21-;17-,18+/m..0./s1
• InChIKey: NWEOZLXFCLLOLN-DNGFQZQISA-N
• XLogP: 15.58
• TPSA: 216.86 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.48
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one?

The IUPAC name of 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one (CID 159902897) is 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one.

What is the SMILES notation for 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one?

The canonical SMILES for 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CN1CCC(CN2CCN(c3ccc(C(=O)C(C)(C)C)cn3)CC2)CC1.CC(C)(C)C(=O)CN1CCN(CCC2CCN(c3ccc(C(=O)C(C)(C)C)cn3)C2)CC1.CC(C)(C)C(=O)CN1C[C@@H]2C[C@H]1CN2CCCc1cccc(C(=O)C(C)(C)C)c1.C[C@@H]1CN(CCOCC(=O)C(C)(C)C)C[C@H](C)N1c1ccc(C(=O)C(C)(C)C)cn1.

What is the InChIKey of 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one?

The InChIKey is NWEOZLXFCLLOLN-DNGFQZQISA-N. The full InChI is InChI=1S/2C26H42N4O2.C25H38N2O2.C24H39N3O3/c1-25(2,3)22(31)19-29-15-13-28(14-16-29)11-9-20-10-12-30(18-20)23-8-7-21(17-27-23)24(32)26(4,5)6;1-25(2,3)22(31)19-28-11-9-20(10-12-28)18-29-13-15-30(16-14-29)23-8-7-21(17-27-23)24(32)26(4,5)6;1-24(2,3)22(28)17-27-16-20-14-21(27)15-26(20)12-8-10-18-9-7-11-19(13-18)23(29)25(4,5)6;1-17-14-26(11-12-30-16-20(28)23(3,4)5)15-18(2)27(17)21-10-9-19(13-25-21)22(29)24(6,7)8/h2*7-8,17,20H,9-16,18-19H2,1-6H3;7,9,11,13,20-21H,8,10,12,14-17H2,1-6H3;9-10,13,17-18H,11-12,14-16H2,1-8H3/t;;20-,21-;17-,18+/m..0./s1.

What are the key properties of 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one?

1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 1701.48 g/mol, XLogP of 15.58, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 159902897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).