15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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

C50H44N12O4 — CID 138459187

IUPAC15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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
SMILESO=C1Nc2cc(C3CCn4cnnc4-c4cccc(c4)NC(=O)c4cc(-c5ccc(C6CC6)nc5)ccc4O3)cc(n2)-c2nncn2CCCCOc2ccc(-n3cnc(C4CC4)c3)cc21
InChIInChI=1S/C50H44N12O4/c63-49-38-21-32(34-10-13-40(51-25-34)30-6-7-30)11-14-45(38)66-43(16-18-61-29-53-58-47(61)33-4-3-5-36(20-33)55-49)35-22-41-48-59-54-28-60(48)17-1-2-19-65-44-15-12-37(62-26-42(52-27-62)31-8-9-31)24-39(44)50(64)57-46(23-35)56-41/h3-5,10-15,20-31,43H,1-2,6-9,16-19H2,(H,55,63)(H,56,57,64)
InChIKeyRNLJQSVCDYUEKK-UHFFFAOYSA-N
MW876.98 g/mol
LogP8.80
Rot. Bonds5

About 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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

15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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 (PubChem CID 138459187) has the molecular formula C50H44N12O4 and a molecular weight of 876.98 g/mol. Its IUPAC name is 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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.

Molecular Properties

Compound Name15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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
PubChem CID138459187
Molecular FormulaC50H44N12O4
Molecular Weight876.98 g/mol
Exact Mass876.36
IUPAC Name15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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
SMILESO=C1Nc2cc(C3CCn4cnnc4-c4cccc(c4)NC(=O)c4cc(-c5ccc(C6CC6)nc5)ccc4O3)cc(n2)-c2nncn2CCCCOc2ccc(-n3cnc(C4CC4)c3)cc21
InChIInChI=1S/C50H44N12O4/c63-49-38-21-32(34-10-13-40(51-25-34)30-6-7-30)11-14-45(38)66-43(16-18-61-29-53-58-47(61)33-4-3-5-36(20-33)55-49)35-22-41-48-59-54-28-60(48)17-1-2-19-65-44-15-12-37(62-26-42(52-27-62)31-8-9-31)24-39(44)50(64)57-46(23-35)56-41/h3-5,10-15,20-31,43H,1-2,6-9,16-19H2,(H,55,63)(H,56,57,64)
InChIKeyRNLJQSVCDYUEKK-UHFFFAOYSA-N
XLogP8.80
TPSA181.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.98
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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 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
US11168095, Example 42
CID 142411831
(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
US11034671, Example 78
CID 138458605
US11034671, Example 87
CID 138458611
US11034671, Example 39
CID 138458677

Frequently Asked Questions

What is the IUPAC name of 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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?
The IUPAC name of 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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 138459187) is 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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.
What is the SMILES notation for 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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?
The canonical SMILES for 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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 is O=C1Nc2cc(C3CCn4cnnc4-c4cccc(c4)NC(=O)c4cc(-c5ccc(C6CC6)nc5)ccc4O3)cc(n2)-c2nncn2CCCCOc2ccc(-n3cnc(C4CC4)c3)cc21.
What is the InChIKey of 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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?
The InChIKey is RNLJQSVCDYUEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N12O4/c63-49-38-21-32(34-10-13-40(51-25-34)30-6-7-30)11-14-45(38)66-43(16-18-61-29-53-58-47(61)33-4-3-5-36(20-33)55-49)35-22-41-48-59-54-28-60(48)17-1-2-19-65-44-15-12-37(62-26-42(52-27-62)31-8-9-31)24-39(44)50(64)57-46(23-35)56-41/h3-5,10-15,20-31,43H,1-2,6-9,16-19H2,(H,55,63)(H,56,57,64).
What are the key properties of 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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?
15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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 has a molecular weight of 876.98 g/mol, XLogP of 8.80, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-cyclopropylimidazol-1-yl)-22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-10-oxa-3,4,6,18-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-9-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 is sourced from PubChem (CID 138459187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).