3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H55N11O5 — CID 176725298

About 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176725298) has the molecular formula C48H55N11O5 and a molecular weight of 866.04 g/mol. Its IUPAC name is 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176725298
• Molecular Formula: C48H55N11O5
• Molecular Weight: 866.04 g/mol
• Exact Mass: 865.44
• IUPAC Name: 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCN(CC5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc31)NC2=O
• InChI: InChI=1S/C48H55N11O5/c1-29-19-33-22-40(50-29)38-24-49-54(2)47(38)64-28-32-4-3-31(20-32)26-59-42-23-36(6-8-39(42)51-48(59)53-44(33)61)57-17-15-55(16-18-57)25-30-11-13-56(14-12-30)35-5-7-37-34(21-35)27-58(46(37)63)41-9-10-43(60)52-45(41)62/h5-8,19,21-24,30-32,41H,3-4,9-18,20,25-28H2,1-2H3,(H,51,53,61)(H,52,60,62)/t31-,32+,41?/m1/s1
• InChIKey: HTAYNOJHOVVVAA-REFRMOIKSA-N
• XLogP: 5.00
• TPSA: 163.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.04
LogP ≤ 5	5.00
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-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176725298) is 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCN(CC5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc31)NC2=O.

What is the InChIKey of 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HTAYNOJHOVVVAA-REFRMOIKSA-N. The full InChI is InChI=1S/C48H55N11O5/c1-29-19-33-22-40(50-29)38-24-49-54(2)47(38)64-28-32-4-3-31(20-32)26-59-42-23-36(6-8-39(42)51-48(59)53-44(33)61)57-17-15-55(16-18-57)25-30-11-13-56(14-12-30)35-5-7-37-34(21-35)27-58(46(37)63)41-9-10-43(60)52-45(41)62/h5-8,19,21-24,30-32,41H,3-4,9-18,20,25-28H2,1-2H3,(H,51,53,61)(H,52,60,62)/t31-,32+,41?/m1/s1.

What are the key properties of 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 866.04 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[(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]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176725298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).