[4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate

C67H76N14O10 — CID 162710676

About [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate

[4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate (PubChem CID 162710676) has the molecular formula C67H76N14O10 and a molecular weight of 1237.43 g/mol. Its IUPAC name is [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate
• PubChem CID: 162710676
• Molecular Formula: C67H76N14O10
• Molecular Weight: 1237.43 g/mol
• Exact Mass: 1236.59
• IUPAC Name: [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)Oc1ccc(CC(=O)N2CCC(CCn3ccc4cc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)ccc43)CC2)cc1)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
• InChI: InChI=1S/C67H76N14O10/c1-4-80(51-23-29-77(30-24-51)62(85)47-9-13-50(14-10-47)69-65(86)68-49-11-7-46(8-12-49)60-70-63(78-31-35-89-36-32-78)72-64(71-60)79-33-37-90-38-34-79)67(88)91-53-16-5-45(6-17-53)39-59(84)76-26-20-44(21-27-76)19-25-75-28-22-48-40-52(15-18-56(48)75)81-61(73-74-66(81)87)55-41-54(43(2)3)57(82)42-58(55)83/h5-18,22,28,40-44,51,82-83H,4,19-21,23-27,29-39H2,1-3H3,(H,74,87)(H2,68,69,86)
• InChIKey: OLPGMNXWHYFDLS-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 270.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.43
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate?

The IUPAC name of [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate (CID 162710676) is [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate.

What is the SMILES notation for [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate?

The canonical SMILES for [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(CC(=O)N2CCC(CCn3ccc4cc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)ccc43)CC2)cc1)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.

What is the InChIKey of [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate?

The InChIKey is OLPGMNXWHYFDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H76N14O10/c1-4-80(51-23-29-77(30-24-51)62(85)47-9-13-50(14-10-47)69-65(86)68-49-11-7-46(8-12-49)60-70-63(78-31-35-89-36-32-78)72-64(71-60)79-33-37-90-38-34-79)67(88)91-53-16-5-45(6-17-53)39-59(84)76-26-20-44(21-27-76)19-25-75-28-22-48-40-52(15-18-56(48)75)81-61(73-74-66(81)87)55-41-54(43(2)3)57(82)42-58(55)83/h5-18,22,28,40-44,51,82-83H,4,19-21,23-27,29-39H2,1-3H3,(H,74,87)(H2,68,69,86).

What are the key properties of [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate?

[4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate has a molecular weight of 1237.43 g/mol, XLogP of 8.88, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]phenyl] N-[1-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperidin-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 162710676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).