3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione

C49H61N11O5 — CID 176725356

About 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione

3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione (PubChem CID 176725356) has the molecular formula C49H61N11O5 and a molecular weight of 884.10 g/mol. Its IUPAC name is 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione
• PubChem CID: 176725356
• Molecular Formula: C49H61N11O5
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.49
• IUPAC Name: 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione
• SMILES: COC[C@H]1CN(c2ccc3nc4n(c3c2)C[C@@H]2CC[C@H](COc3c(c(C)nn3C)-c3cc(cc(C)n3)C(=O)N4)C2)CCN1C1CCN(c2c(C)cc(C3CCC(=O)NC3=O)nc2C)CC1
• InChI: InChI=1S/C49H61N11O5/c1-28-19-40(38-10-12-43(61)53-47(38)63)51-31(4)45(28)57-15-13-35(14-16-57)59-18-17-58(25-37(59)27-64-6)36-9-11-39-42(23-36)60-24-32-7-8-33(21-32)26-65-48-44(30(3)55-56(48)5)41-22-34(20-29(2)50-41)46(62)54-49(60)52-39/h9,11,19-20,22-23,32-33,35,37-38H,7-8,10,12-18,21,24-27H2,1-6H3,(H,52,54,62)(H,53,61,63)/t32-,33+,37-,38?/m1/s1
• InChIKey: OIWXJRQQENJXOK-OLANZUMJSA-N
• XLogP: 5.85
• TPSA: 164.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.10
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione (CID 176725356) is 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione is COC[C@H]1CN(c2ccc3nc4n(c3c2)C[C@@H]2CC[C@H](COc3c(c(C)nn3C)-c3cc(cc(C)n3)C(=O)N4)C2)CCN1C1CCN(c2c(C)cc(C3CCC(=O)NC3=O)nc2C)CC1.

What is the InChIKey of 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione?

The InChIKey is OIWXJRQQENJXOK-OLANZUMJSA-N. The full InChI is InChI=1S/C49H61N11O5/c1-28-19-40(38-10-12-43(61)53-47(38)63)51-31(4)45(28)57-15-13-35(14-16-57)59-18-17-58(25-37(59)27-64-6)36-9-11-39-42(23-36)60-24-32-7-8-33(21-32)26-65-48-44(30(3)55-56(48)5)41-22-34(20-29(2)50-41)46(62)54-49(60)52-39/h9,11,19-20,22-23,32-33,35,37-38H,7-8,10,12-18,21,24-27H2,1-6H3,(H,52,54,62)(H,53,61,63)/t32-,33+,37-,38?/m1/s1.

What are the key properties of 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione?

3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione has a molecular weight of 884.10 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 176725356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).