6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

C51H52ClN7O7 — CID 167248236

About 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 167248236) has the molecular formula C51H52ClN7O7 and a molecular weight of 910.47 g/mol. Its IUPAC name is 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• PubChem CID: 167248236
• Molecular Formula: C51H52ClN7O7
• Molecular Weight: 910.47 g/mol
• Exact Mass: 909.36
• IUPAC Name: 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
• SMILES: C=C1c2cccc(OCC(=O)N3CCN(CCn4c(C(=O)O)c(CCCOc5cccc6ccccc56)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)C4CC43)c2CN1C1CCC(=O)NC1=O
• InChI: InChI=1S/C51H52ClN7O7/c1-29-46(31(3)55(4)54-29)47-38(52)18-17-36-35(14-9-25-65-42-15-7-11-32-10-5-6-12-34(32)42)49(51(63)64)58(48(36)47)24-22-56-21-23-57(41-26-40(41)56)45(61)28-66-43-16-8-13-33-30(2)59(27-37(33)43)39-19-20-44(60)53-50(39)62/h5-8,10-13,15-18,39-41H,2,9,14,19-28H2,1,3-4H3,(H,63,64)(H,53,60,62)
• InChIKey: KSZZUUBBEWJYGD-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 151.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.47
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The IUPAC name of 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 167248236) is 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

What is the SMILES notation for 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The canonical SMILES for 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is C=C1c2cccc(OCC(=O)N3CCN(CCn4c(C(=O)O)c(CCCOc5cccc6ccccc56)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)C4CC43)c2CN1C1CCC(=O)NC1=O.

What is the InChIKey of 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

The InChIKey is KSZZUUBBEWJYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52ClN7O7/c1-29-46(31(3)55(4)54-29)47-38(52)18-17-36-35(14-9-25-65-42-15-7-11-32-10-5-6-12-34(32)42)49(51(63)64)58(48(36)47)24-22-56-21-23-57(41-26-40(41)56)45(61)28-66-43-16-8-13-33-30(2)59(27-37(33)43)39-19-20-44(60)53-50(39)62/h5-8,10-13,15-18,39-41H,2,9,14,19-28H2,1,3-4H3,(H,63,64)(H,53,60,62).

What are the key properties of 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?

6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid has a molecular weight of 910.47 g/mol, XLogP of 7.13, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[2-[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3H-isoindol-4-yl]oxy]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 167248236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).