(9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C53H50N12O4 — CID 142542721

About (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

(9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 142542721) has the molecular formula C53H50N12O4 and a molecular weight of 919.06 g/mol. Its IUPAC name is (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

• Compound Name: (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• PubChem CID: 142542721
• Molecular Formula: C53H50N12O4
• Molecular Weight: 919.06 g/mol
• Exact Mass: 918.41
• IUPAC Name: (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• SMILES: CCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C[C@@H]4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6ccc(C7CC7)nc6)ccc5OC4)cc(n2)-c2nncn2CC[C@@H](C)CO3)cn1
• InChI: InChI=1S/C53H50N12O4/c1-3-40-13-9-38(26-54-40)36-11-15-46-41(24-36)53(67)61-49-23-34(22-45(59-49)51-63-57-30-64(51)19-17-32(2)28-68-46)21-33-18-20-65-31-56-62-50(65)44-5-4-6-48(58-44)60-52(66)42-25-37(12-16-47(42)69-29-33)39-10-14-43(55-27-39)35-7-8-35/h4-6,9-16,22-27,30-33,35H,3,7-8,17-21,28-29H2,1-2H3,(H,58,60,66)(H,59,61,67)/t32-,33+/m1/s1
• InChIKey: UAGMPINRMAJNQS-SAIUNTKASA-N
• XLogP: 9.12
• TPSA: 189.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.06
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The IUPAC name of (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 142542721) is (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

What is the SMILES notation for (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The canonical SMILES for (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is CCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C[C@@H]4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6ccc(C7CC7)nc6)ccc5OC4)cc(n2)-c2nncn2CC[C@@H](C)CO3)cn1.

What is the InChIKey of (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The InChIKey is UAGMPINRMAJNQS-SAIUNTKASA-N. The full InChI is InChI=1S/C53H50N12O4/c1-3-40-13-9-38(26-54-40)36-11-15-46-41(24-36)53(67)61-49-23-34(22-45(59-49)51-63-57-30-64(51)19-17-32(2)28-68-46)21-33-18-20-65-31-56-62-50(65)44-5-4-6-48(58-44)60-52(66)42-25-37(12-16-47(42)69-29-33)39-10-14-43(55-27-39)35-7-8-35/h4-6,9-16,22-27,30-33,35H,3,7-8,17-21,28-29H2,1-2H3,(H,58,60,66)(H,59,61,67)/t32-,33+/m1/s1.

What are the key properties of (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

(9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 919.06 g/mol, XLogP of 9.12, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-22-[[(9R)-15-(6-cyclopropyl-3-pyridinyl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]methyl]-15-(6-ethyl-3-pyridinyl)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 142542721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).