3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione

C47H55N11O4 — CID 176725228

About 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione

3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione (PubChem CID 176725228) has the molecular formula C47H55N11O4 and a molecular weight of 838.03 g/mol. Its IUPAC name is 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione
• PubChem CID: 176725228
• Molecular Formula: C47H55N11O4
• Molecular Weight: 838.03 g/mol
• Exact Mass: 837.44
• IUPAC Name: 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CC5CCC4CN5C4CCN(c5ccc(C6CCC(=O)NC6=O)nc5C)CC4)cc31)NC2=O
• InChI: InChI=1S/C47H55N11O4/c1-27-18-31-20-40(49-27)37-22-48-54(3)46(37)62-26-30-5-4-29(19-30)23-58-42-21-33(8-10-39(42)51-47(58)53-44(31)60)57-25-34-6-7-35(57)24-56(34)32-14-16-55(17-15-32)41-12-11-38(50-28(41)2)36-9-13-43(59)52-45(36)61/h8,10-12,18,20-22,29-30,32,34-36H,4-7,9,13-17,19,23-26H2,1-3H3,(H,51,53,60)(H,52,59,61)/t29-,30+,34?,35?,36?/m1/s1
• InChIKey: ONJLHGMCBMUPHY-STUPKMTQSA-N
• XLogP: 5.75
• TPSA: 155.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.03
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione (CID 176725228) is 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CC5CCC4CN5C4CCN(c5ccc(C6CCC(=O)NC6=O)nc5C)CC4)cc31)NC2=O.

What is the InChIKey of 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione?

The InChIKey is ONJLHGMCBMUPHY-STUPKMTQSA-N. The full InChI is InChI=1S/C47H55N11O4/c1-27-18-31-20-40(49-27)37-22-48-54(3)46(37)62-26-30-5-4-29(19-30)23-58-42-21-33(8-10-39(42)51-47(58)53-44(31)60)57-25-34-6-7-35(57)24-56(34)32-14-16-55(17-15-32)41-12-11-38(50-28(41)2)36-9-13-43(59)52-45(36)61/h8,10-12,18,20-22,29-30,32,34-36H,4-7,9,13-17,19,23-26H2,1-3H3,(H,51,53,60)(H,52,59,61)/t29-,30+,34?,35?,36?/m1/s1.

What are the key properties of 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione?

3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione has a molecular weight of 838.03 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[5-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 176725228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).