2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C60H72N8O6 — CID 71555276

About 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 71555276) has the molecular formula C60H72N8O6 and a molecular weight of 1001.29 g/mol. Its IUPAC name is 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 71555276
• Molecular Formula: C60H72N8O6
• Molecular Weight: 1001.29 g/mol
• Exact Mass: 1000.56
• IUPAC Name: 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: O=C(Cc1ccccc1CN1CCOCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCCCCCCCCO[C@H]3C[C@@H](c5ncc-4[nH]5)N(C(=O)Cc4ccccc4CN4CCOCC4)C3)cc2)[nH]1
• InChI: InChI=1S/C60H72N8O6/c69-57(35-45-12-5-7-14-48(45)40-65-24-30-71-31-25-65)67-23-11-16-54(67)59-61-38-52(63-59)44-19-17-43(18-20-44)47-21-22-51-53-39-62-60(64-53)55-37-50(73-28-9-3-1-2-4-10-29-74-56(51)34-47)42-68(55)58(70)36-46-13-6-8-15-49(46)41-66-26-32-72-33-27-66/h5-8,12-15,17-22,34,38-39,50,54-55H,1-4,9-11,16,23-33,35-37,40-42H2,(H,61,63)(H,62,64)/t50-,54-,55-/m0/s1
• InChIKey: UNLKDTXHZAWTRR-AOJHXNDYSA-N
• XLogP: 9.34
• TPSA: 141.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.29
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 71555276) is 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1CN1CCOCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCCCCCCCCO[C@H]3C[C@@H](c5ncc-4[nH]5)N(C(=O)Cc4ccccc4CN4CCOCC4)C3)cc2)[nH]1.

What is the InChIKey of 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is UNLKDTXHZAWTRR-AOJHXNDYSA-N. The full InChI is InChI=1S/C60H72N8O6/c69-57(35-45-12-5-7-14-48(45)40-65-24-30-71-31-25-65)67-23-11-16-54(67)59-61-38-52(63-59)44-19-17-43(18-20-44)47-21-22-51-53-39-62-60(64-53)55-37-50(73-28-9-3-1-2-4-10-29-74-56(51)34-47)42-68(55)58(70)36-46-13-6-8-15-49(46)41-66-26-32-72-33-27-66/h5-8,12-15,17-22,34,38-39,50,54-55H,1-4,9-11,16,23-33,35-37,40-42H2,(H,61,63)(H,62,64)/t50-,54-,55-/m0/s1.

What are the key properties of 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 1001.29 g/mol, XLogP of 9.34, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(morpholin-4-ylmethyl)phenyl]-1-[(2S)-2-[5-[4-[(1S,22S)-24-[2-[2-(morpholin-4-ylmethyl)phenyl]acetyl]-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71555276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).