22-[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]-15-(6-methyl-3-pyridinyl)-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

C50H44N12O4 — CID 138459189

IUPAC22-[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]-15-(6-methyl-3-pyridinyl)-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
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6ccc(C7CC7)nc6)ccc5OC4)cc(n2)-c2nncn2CCCCO3)cn1
InChIInChI=1S/C50H44N12O4/c1-30-7-8-34(25-51-30)32-12-15-43-38(21-32)50(64)58-46-24-37(23-42(56-46)48-60-53-28-61(48)18-2-3-20-65-43)36-17-19-62-29-54-59-47(62)41-5-4-6-45(55-41)57-49(63)39-22-33(13-16-44(39)66-27-36)35-11-14-40(52-26-35)31-9-10-31/h4-8,11-16,21-26,28-29,31,36H,2-3,9-10,17-20,27H2,1H3,(H,55,57,63)(H,56,58,64)
InChIKeyZUAVRGGMVLROJF-UHFFFAOYSA-N
MW876.98 g/mol
LogP8.55
Rot. Bonds4

About 22-[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]-15-(6-methyl-3-pyridinyl)-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

22-[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]-15-(6-methyl-3-pyridinyl)-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 138459189) has the molecular formula C50H44N12O4 and a molecular weight of 876.98 g/mol. Its IUPAC name is 22-[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]-15-(6-methyl-3-pyridinyl)-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 Name22-[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]-15-(6-methyl-3-pyridinyl)-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 CID138459189
Molecular FormulaC50H44N12O4
Molecular Weight876.98 g/mol
Exact Mass876.36
IUPAC Name22-[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]-15-(6-methyl-3-pyridinyl)-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
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6ccc(C7CC7)nc6)ccc5OC4)cc(n2)-c2nncn2CCCCO3)cn1
InChIInChI=1S/C50H44N12O4/c1-30-7-8-34(25-51-30)32-12-15-43-38(21-32)50(64)58-46-24-37(23-42(56-46)48-60-53-28-61(48)18-2-3-20-65-43)36-17-19-62-29-54-59-47(62)41-5-4-6-45(55-41)57-49(63)39-22-33(13-16-44(39)66-27-36)35-11-14-40(52-26-35)31-9-10-31/h4-8,11-16,21-26,28-29,31,36H,2-3,9-10,17-20,27H2,1H3,(H,55,57,63)(H,56,58,64)
InChIKeyZUAVRGGMVLROJF-UHFFFAOYSA-N
XLogP8.55
TPSA189.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.98
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 22-[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]-15-(6-methyl-3-pyridinyl)-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 with MolForge

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Related Compounds

15-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]-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 142411827
15-(4-Methylimidazol-1-yl)-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 138458386
15-(1-Methylpyrazol-4-yl)-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 138458448
(9R)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 142411860
US11168095, Example 18
CID 142411901
12-Oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one
CID 142412072
(8R)-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 155529041
(8R)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-8-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 155568326
US11034671, Example 74
CID 138458361
US11034671, Example 64
CID 138458384
US11034671, Example 68
CID 138458392
US11034671, Example 52
CID 138458438

Frequently Asked Questions

What is the IUPAC name of 22-[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]-15-(6-methyl-3-pyridinyl)-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 22-[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]-15-(6-methyl-3-pyridinyl)-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 138459189) is 22-[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]-15-(6-methyl-3-pyridinyl)-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 22-[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]-15-(6-methyl-3-pyridinyl)-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 22-[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]-15-(6-methyl-3-pyridinyl)-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 Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6ccc(C7CC7)nc6)ccc5OC4)cc(n2)-c2nncn2CCCCO3)cn1.
What is the InChIKey of 22-[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]-15-(6-methyl-3-pyridinyl)-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 ZUAVRGGMVLROJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N12O4/c1-30-7-8-34(25-51-30)32-12-15-43-38(21-32)50(64)58-46-24-37(23-42(56-46)48-60-53-28-61(48)18-2-3-20-65-43)36-17-19-62-29-54-59-47(62)41-5-4-6-45(55-41)57-49(63)39-22-33(13-16-44(39)66-27-36)35-11-14-40(52-26-35)31-9-10-31/h4-8,11-16,21-26,28-29,31,36H,2-3,9-10,17-20,27H2,1H3,(H,55,57,63)(H,56,58,64).
What are the key properties of 22-[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]-15-(6-methyl-3-pyridinyl)-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?
22-[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]-15-(6-methyl-3-pyridinyl)-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 876.98 g/mol, XLogP of 8.55, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[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]-15-(6-methyl-3-pyridinyl)-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 138459189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).