1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C66H51N3O9 — CID 15475038

IUPAC1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1NC(=O)C2C1C1c3ccccc3C2(COCc2cc(COCC34c5ccccc5C(c5ccccc53)C3C(=O)NC(=O)C34)cc(COCC34c5ccccc5C(c5ccccc53)C3C(=O)NC(=O)C34)c2)c2ccccc21
InChIInChI=1S/C66H51N3O9/c70-58-52-49-37-13-1-7-19-43(37)64(55(52)61(73)67-58,44-20-8-2-14-38(44)49)31-76-28-34-25-35(29-77-32-65-45-21-9-3-15-39(45)50(40-16-4-10-22-46(40)65)53-56(65)62(74)68-59(53)71)27-36(26-34)30-78-33-66-47-23-11-5-17-41(47)51(42-18-6-12-24-48(42)66)54-57(66)63(75)69-60(54)72/h1-27,49-57H,28-33H2,(H,67,70,73)(H,68,71,74)(H,69,72,75)
InChIKeyZGLYVVSQHXPULC-UHFFFAOYSA-N
MW1030.15 g/mol
LogP7.24
Rot. Bonds12

About 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 15475038) has the molecular formula C66H51N3O9 and a molecular weight of 1030.15 g/mol. Its IUPAC name is 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID15475038
Molecular FormulaC66H51N3O9
Molecular Weight1030.15 g/mol
Exact Mass1029.36
IUPAC Name1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1NC(=O)C2C1C1c3ccccc3C2(COCc2cc(COCC34c5ccccc5C(c5ccccc53)C3C(=O)NC(=O)C34)cc(COCC34c5ccccc5C(c5ccccc53)C3C(=O)NC(=O)C34)c2)c2ccccc21
InChIInChI=1S/C66H51N3O9/c70-58-52-49-37-13-1-7-19-43(37)64(55(52)61(73)67-58,44-20-8-2-14-38(44)49)31-76-28-34-25-35(29-77-32-65-45-21-9-3-15-39(45)50(40-16-4-10-22-46(40)65)53-56(65)62(74)68-59(53)71)27-36(26-34)30-78-33-66-47-23-11-5-17-41(47)51(42-18-6-12-24-48(42)66)54-57(66)63(75)69-60(54)72/h1-27,49-57H,28-33H2,(H,67,70,73)(H,68,71,74)(H,69,72,75)
InChIKeyZGLYVVSQHXPULC-UHFFFAOYSA-N
XLogP7.24
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.15
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 15475038) is 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1NC(=O)C2C1C1c3ccccc3C2(COCc2cc(COCC34c5ccccc5C(c5ccccc53)C3C(=O)NC(=O)C34)cc(COCC34c5ccccc5C(c5ccccc53)C3C(=O)NC(=O)C34)c2)c2ccccc21.
What is the InChIKey of 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is ZGLYVVSQHXPULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H51N3O9/c70-58-52-49-37-13-1-7-19-43(37)64(55(52)61(73)67-58,44-20-8-2-14-38(44)49)31-76-28-34-25-35(29-77-32-65-45-21-9-3-15-39(45)50(40-16-4-10-22-46(40)65)53-56(65)62(74)68-59(53)71)27-36(26-34)30-78-33-66-47-23-11-5-17-41(47)51(42-18-6-12-24-48(42)66)54-57(66)63(75)69-60(54)72/h1-27,49-57H,28-33H2,(H,67,70,73)(H,68,71,74)(H,69,72,75).
What are the key properties of 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 1030.15 g/mol, XLogP of 7.24, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 15475038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).