6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde

C51H52ClFN8O5 — CID 167233225

IUPAC6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde
SMILESCc1nc2cc(NCC(=O)N3CCN(CCn4c(C=O)c(CCCOc5cccc6cc(F)ccc56)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)CC3)ccc2cc1C1CCC(=O)NC1=O
InChIInChI=1S/C51H52ClFN8O5/c1-30-41(40-15-17-46(63)56-51(40)65)26-34-10-12-36(27-43(34)55-30)54-28-47(64)60-21-18-59(19-22-60)20-23-61-44(29-62)38(8-6-24-66-45-9-5-7-33-25-35(53)11-13-37(33)45)39-14-16-42(52)49(50(39)61)48-31(2)57-58(4)32(48)3/h5,7,9-14,16,25-27,29,40,54H,6,8,15,17-24,28H2,1-4H3,(H,56,63,65)
InChIKeyZROBHUGSUXOBAF-UHFFFAOYSA-N
MW911.48 g/mol
LogP8.06
Rot. Bonds14

About 6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde

6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde (PubChem CID 167233225) has the molecular formula C51H52ClFN8O5 and a molecular weight of 911.48 g/mol. Its IUPAC name is 6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde.

Molecular Properties

Compound Name6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde
PubChem CID167233225
Molecular FormulaC51H52ClFN8O5
Molecular Weight911.48 g/mol
Exact Mass910.37
IUPAC Name6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde
SMILESCc1nc2cc(NCC(=O)N3CCN(CCn4c(C=O)c(CCCOc5cccc6cc(F)ccc56)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)CC3)ccc2cc1C1CCC(=O)NC1=O
InChIInChI=1S/C51H52ClFN8O5/c1-30-41(40-15-17-46(63)56-51(40)65)26-34-10-12-36(27-43(34)55-30)54-28-47(64)60-21-18-59(19-22-60)20-23-61-44(29-62)38(8-6-24-66-45-9-5-7-33-25-35(53)11-13-37(33)45)39-14-16-42(52)49(50(39)61)48-31(2)57-58(4)32(48)3/h5,7,9-14,16,25-27,29,40,54H,6,8,15,17-24,28H2,1-4H3,(H,56,63,65)
InChIKeyZROBHUGSUXOBAF-UHFFFAOYSA-N
XLogP8.06
TPSA143.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.48
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde?
The IUPAC name of 6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde (CID 167233225) is 6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde.
What is the SMILES notation for 6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde?
The canonical SMILES for 6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde is Cc1nc2cc(NCC(=O)N3CCN(CCn4c(C=O)c(CCCOc5cccc6cc(F)ccc56)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)CC3)ccc2cc1C1CCC(=O)NC1=O.
What is the InChIKey of 6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde?
The InChIKey is ZROBHUGSUXOBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52ClFN8O5/c1-30-41(40-15-17-46(63)56-51(40)65)26-34-10-12-36(27-43(34)55-30)54-28-47(64)60-21-18-59(19-22-60)20-23-61-44(29-62)38(8-6-24-66-45-9-5-7-33-25-35(53)11-13-37(33)45)39-14-16-42(52)49(50(39)61)48-31(2)57-58(4)32(48)3/h5,7,9-14,16,25-27,29,40,54H,6,8,15,17-24,28H2,1-4H3,(H,56,63,65).
What are the key properties of 6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde?
6-chloro-1-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde has a molecular weight of 911.48 g/mol, XLogP of 8.06, 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-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-7-yl]amino]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbaldehyde is sourced from PubChem (CID 167233225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).