5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one

C46H43IN14O4 — CID 158804592

IUPAC5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(-n3cnc(C4CC4)c3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(I)cc21.c1ncc(C2CC2)[nH]1
InChIInChI=1S/C23H21N7O2.C17H14IN5O2.C6H8N2/c31-23-17-11-16(30-12-19(24-13-30)15-5-6-15)7-8-20(17)32-10-2-9-29-14-25-28-22(29)18-3-1-4-21(26-18)27-23;18-11-5-6-14-12(9-11)17(24)21-15-4-1-3-13(20-15)16-22-19-10-23(16)7-2-8-25-14;1-2-5(1)6-3-7-4-8-6/h1,3-4,7-8,11-15H,2,5-6,9-10H2,(H,26,27,31);1,3-6,9-10H,2,7-8H2,(H,20,21,24);3-5H,1-2H2,(H,7,8)
InChIKeyITXKTQMOZGOEHG-UHFFFAOYSA-N
MW982.85 g/mol
LogP7.70
Rot. Bonds3

About 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one

5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one (PubChem CID 158804592) has the molecular formula C46H43IN14O4 and a molecular weight of 982.85 g/mol. Its IUPAC name is 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one.

Molecular Properties

Compound Name5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one
PubChem CID158804592
Molecular FormulaC46H43IN14O4
Molecular Weight982.85 g/mol
Exact Mass982.26
IUPAC Name5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(-n3cnc(C4CC4)c3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(I)cc21.c1ncc(C2CC2)[nH]1
InChIInChI=1S/C23H21N7O2.C17H14IN5O2.C6H8N2/c31-23-17-11-16(30-12-19(24-13-30)15-5-6-15)7-8-20(17)32-10-2-9-29-14-25-28-22(29)18-3-1-4-21(26-18)27-23;18-11-5-6-14-12(9-11)17(24)21-15-4-1-3-13(20-15)16-22-19-10-23(16)7-2-8-25-14;1-2-5(1)6-3-7-4-8-6/h1,3-4,7-8,11-15H,2,5-6,9-10H2,(H,26,27,31);1,3-6,9-10H,2,7-8H2,(H,20,21,24);3-5H,1-2H2,(H,7,8)
InChIKeyITXKTQMOZGOEHG-UHFFFAOYSA-N
XLogP7.70
TPSA210.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.85
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one with MolForge

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Related Compounds

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
US11168095, Example 42
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US11168095, Example 113
CID 142411893
US11168095, Example 66
CID 142412009
7-(4-Cyclopropylimidazol-1-yl)-4-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 166647954
USRE48711, Example 272
CID 117785944
US11034671, Example 61
CID 138458399
US11034671, Example 66
CID 138458400
US11034671, Example 22
CID 138458471
US11168095, Example 148
CID 142411794
US11168095, Example 45a
CID 142411799
US11168095, Example 13
CID 142411805

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?
The IUPAC name of 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one (CID 158804592) is 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one.
What is the SMILES notation for 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?
The canonical SMILES for 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one is O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(-n3cnc(C4CC4)c3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(I)cc21.c1ncc(C2CC2)[nH]1.
What is the InChIKey of 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?
The InChIKey is ITXKTQMOZGOEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2.C17H14IN5O2.C6H8N2/c31-23-17-11-16(30-12-19(24-13-30)15-5-6-15)7-8-20(17)32-10-2-9-29-14-25-28-22(29)18-3-1-4-21(26-18)27-23;18-11-5-6-14-12(9-11)17(24)21-15-4-1-3-13(20-15)16-22-19-10-23(16)7-2-8-25-14;1-2-5(1)6-3-7-4-8-6/h1,3-4,7-8,11-15H,2,5-6,9-10H2,(H,26,27,31);1,3-6,9-10H,2,7-8H2,(H,20,21,24);3-5H,1-2H2,(H,7,8).
What are the key properties of 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?
5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one has a molecular weight of 982.85 g/mol, XLogP of 7.70, 3 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1H-imidazole;14-(4-cyclopropylimidazol-1-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-iodo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one is sourced from PubChem (CID 158804592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).