22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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

C49H41N11O4 — CID 138459222

IUPAC22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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(n4)NC(=O)c4cc(-c5ccc(C6CC6)nc5)ccc4O3)cc(n2)-c2nncn2CCCCOc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C49H41N11O4/c61-48-36-23-32(30-7-2-1-3-8-30)14-17-42(36)63-22-5-4-20-59-28-51-58-47(59)40-25-35(26-45(54-40)56-48)41-19-21-60-29-52-57-46(60)39-9-6-10-44(53-39)55-49(62)37-24-33(15-18-43(37)64-41)34-13-16-38(50-27-34)31-11-12-31/h1-3,6-10,13-18,23-29,31,41H,4-5,11-12,19-22H2,(H,53,55,62)(H,54,56,61)
InChIKeyAOVNZNXLYVBBPX-UHFFFAOYSA-N
MW847.94 g/mol
LogP8.80
Rot. Bonds4

About 22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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 138459222) has the molecular formula C49H41N11O4 and a molecular weight of 847.94 g/mol. Its IUPAC name is 22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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 CID138459222
Molecular FormulaC49H41N11O4
Molecular Weight847.94 g/mol
Exact Mass847.33
IUPAC Name22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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(n4)NC(=O)c4cc(-c5ccc(C6CC6)nc5)ccc4O3)cc(n2)-c2nncn2CCCCOc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C49H41N11O4/c61-48-36-23-32(30-7-2-1-3-8-30)14-17-42(36)63-22-5-4-20-59-28-51-58-47(59)40-25-35(26-45(54-40)56-48)41-19-21-60-29-52-57-46(60)39-9-6-10-44(53-39)55-49(62)37-24-33(15-18-43(37)64-41)34-13-16-38(50-27-34)31-11-12-31/h1-3,6-10,13-18,23-29,31,41H,4-5,11-12,19-22H2,(H,53,55,62)(H,54,56,61)
InChIKeyAOVNZNXLYVBBPX-UHFFFAOYSA-N
XLogP8.80
TPSA176.75 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.94
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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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Frequently Asked Questions

What is the IUPAC name of 22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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 138459222) is 22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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(n4)NC(=O)c4cc(-c5ccc(C6CC6)nc5)ccc4O3)cc(n2)-c2nncn2CCCCOc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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 AOVNZNXLYVBBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N11O4/c61-48-36-23-32(30-7-2-1-3-8-30)14-17-42(36)63-22-5-4-20-59-28-51-58-47(59)40-25-35(26-45(54-40)56-48)41-19-21-60-29-52-57-46(60)39-9-6-10-44(53-39)55-49(62)37-24-33(15-18-43(37)64-41)34-13-16-38(50-27-34)31-11-12-31/h1-3,6-10,13-18,23-29,31,41H,4-5,11-12,19-22H2,(H,53,55,62)(H,54,56,61).
What are the key properties of 22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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 847.94 g/mol, XLogP of 8.80, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[14-(6-cyclopropyl-3-pyridinyl)-17-oxo-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-9-yl]-15-phenyl-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 138459222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).