3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione

C46H55N11O4 — CID 176725410

About 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione

3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione (PubChem CID 176725410) has the molecular formula C46H55N11O4 and a molecular weight of 826.02 g/mol. Its IUPAC name is 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione
• PubChem CID: 176725410
• Molecular Formula: C46H55N11O4
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.44
• IUPAC Name: 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCN(C5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6C)CC5)CC4)cc31)NC2=O
• InChI: InChI=1S/C46H55N11O4/c1-28-20-33(49-38-9-11-42(58)51-44(38)60)6-10-40(28)56-14-12-34(13-15-56)54-16-18-55(19-17-54)35-7-8-37-41(24-35)57-26-30-4-5-31(22-30)27-61-45-36(25-47-53(45)3)39-23-32(21-29(2)48-39)43(59)52-46(57)50-37/h6-8,10,20-21,23-25,30-31,34,38,49H,4-5,9,11-19,22,26-27H2,1-3H3,(H,50,52,59)(H,51,58,60)/t30-,31+,38?/m1/s1
• InChIKey: VXIYKFBREIXQQX-NMASIACQSA-N
• XLogP: 5.52
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione (CID 176725410) is 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCN(C5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6C)CC5)CC4)cc31)NC2=O.

What is the InChIKey of 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione?

The InChIKey is VXIYKFBREIXQQX-NMASIACQSA-N. The full InChI is InChI=1S/C46H55N11O4/c1-28-20-33(49-38-9-11-42(58)51-44(38)60)6-10-40(28)56-14-12-34(13-15-56)54-16-18-55(19-17-54)35-7-8-37-41(24-35)57-26-30-4-5-31(22-30)27-61-45-36(25-47-53(45)3)39-23-32(21-29(2)48-39)43(59)52-46(57)50-37/h6-8,10,20-21,23-25,30-31,34,38,49H,4-5,9,11-19,22,26-27H2,1-3H3,(H,50,52,59)(H,51,58,60)/t30-,31+,38?/m1/s1.

What are the key properties of 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione?

3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione has a molecular weight of 826.02 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione is sourced from PubChem (CID 176725410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).