N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide

C26H36N4O6 — CID 122165273

About N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide

N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide (PubChem CID 122165273) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
• PubChem CID: 122165273
• Molecular Formula: C26H36N4O6
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.26
• IUPAC Name: N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
• SMILES: O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCNC[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1
• InChI: InChI=1S/C26H36N4O6/c31-24(17-7-12-34-13-8-17)29-20-6-5-18-9-14-35-22-4-2-1-3-19(22)26(33)30-11-10-27-15-21(30)25(32)28-16-23(20)36-18/h1-4,17-18,20-21,23,27H,5-16H2,(H,28,32)(H,29,31)/t18-,20+,21-,23+/m0/s1
• InChIKey: MYWGOLLBSLKLBL-DEXHYYOUSA-N
• XLogP: 0.46
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?

The IUPAC name of N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide (CID 122165273) is N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide.

What is the SMILES notation for N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?

The canonical SMILES for N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide is O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCNC[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1.

What is the InChIKey of N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?

The InChIKey is MYWGOLLBSLKLBL-DEXHYYOUSA-N. The full InChI is InChI=1S/C26H36N4O6/c31-24(17-7-12-34-13-8-17)29-20-6-5-18-9-14-35-22-4-2-1-3-19(22)26(33)30-11-10-27-15-21(30)25(32)28-16-23(20)36-18/h1-4,17-18,20-21,23,27H,5-16H2,(H,28,32)(H,29,31)/t18-,20+,21-,23+/m0/s1.

What are the key properties of N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?

N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide is sourced from PubChem (CID 122165273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).