N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide

C51H58N8O8 — CID 160997561

About N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide

N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide (PubChem CID 160997561) has the molecular formula C51H58N8O8 and a molecular weight of 911.07 g/mol. Its IUPAC name is N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide
• PubChem CID: 160997561
• Molecular Formula: C51H58N8O8
• Molecular Weight: 911.07 g/mol
• Exact Mass: 910.44
• IUPAC Name: N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide
• SMILES: CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCOCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1
• InChI: InChI=1S/C51H58N8O8/c1-31(2)59-42-28-36(27-39(40(42)30-54-59)43(60)13-11-37-33(4)25-32(3)26-44(37)61)35-10-14-45(53-29-35)57-21-19-56(20-22-57)18-17-52-46(62)16-24-67-23-6-8-34-7-5-9-38-48(34)51(66)58(50(38)65)41-12-15-47(63)55-49(41)64/h5,7,9-10,14,25,27-31,41H,6,8,11-13,15-24,26H2,1-4H3,(H,52,62)(H,55,63,64)
• InChIKey: TVLHAELQBWISJW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 193.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.07
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide?

The IUPAC name of N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide (CID 160997561) is N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide.

What is the SMILES notation for N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide?

The canonical SMILES for N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide is CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCOCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1.

What is the InChIKey of N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide?

The InChIKey is TVLHAELQBWISJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N8O8/c1-31(2)59-42-28-36(27-39(40(42)30-54-59)43(60)13-11-37-33(4)25-32(3)26-44(37)61)35-10-14-45(53-29-35)57-21-19-56(20-22-57)18-17-52-46(62)16-24-67-23-6-8-34-7-5-9-38-48(34)51(66)58(50(38)65)41-12-15-47(63)55-49(41)64/h5,7,9-10,14,25,27-31,41H,6,8,11-13,15-24,26H2,1-4H3,(H,52,62)(H,55,63,64).

What are the key properties of N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide?

N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide has a molecular weight of 911.07 g/mol, XLogP of 5.56, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propanamide is sourced from PubChem (CID 160997561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).