17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione

C44H53N5O5 — CID 90654175

IUPAC17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
SMILESO=C1Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1
InChIInChI=1S/C44H53N5O5/c50-40-29-49-39-28-33(44(52)46-21-7-2-1-6-20-45-40)14-18-37(39)42(31-9-4-3-5-10-31)43(49)32-12-16-36(17-13-32)54-30-34-27-35(48-22-8-11-41(48)51)15-19-38(34)47-23-25-53-26-24-47/h12-19,27-28,31H,1-11,20-26,29-30H2,(H,45,50)(H,46,52)
InChIKeyQOMMRGQGVZCXLK-UHFFFAOYSA-N
MW731.94 g/mol
LogP7.32
Rot. Bonds7

About 17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione

17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione (PubChem CID 90654175) has the molecular formula C44H53N5O5 and a molecular weight of 731.94 g/mol. Its IUPAC name is 17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione.

Molecular Properties

Compound Name17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
PubChem CID90654175
Molecular FormulaC44H53N5O5
Molecular Weight731.94 g/mol
Exact Mass731.40
IUPAC Name17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
SMILESO=C1Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1
InChIInChI=1S/C44H53N5O5/c50-40-29-49-39-28-33(44(52)46-21-7-2-1-6-20-45-40)14-18-37(39)42(31-9-4-3-5-10-31)43(49)32-12-16-36(17-13-32)54-30-34-27-35(48-22-8-11-41(48)51)15-19-38(34)47-23-25-53-26-24-47/h12-19,27-28,31H,1-11,20-26,29-30H2,(H,45,50)(H,46,52)
InChIKeyQOMMRGQGVZCXLK-UHFFFAOYSA-N
XLogP7.32
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.94
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The IUPAC name of 17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione (CID 90654175) is 17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione.
What is the SMILES notation for 17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The canonical SMILES for 17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione is O=C1Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1.
What is the InChIKey of 17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The InChIKey is QOMMRGQGVZCXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N5O5/c50-40-29-49-39-28-33(44(52)46-21-7-2-1-6-20-45-40)14-18-37(39)42(31-9-4-3-5-10-31)43(49)32-12-16-36(17-13-32)54-30-34-27-35(48-22-8-11-41(48)51)15-19-38(34)47-23-25-53-26-24-47/h12-19,27-28,31H,1-11,20-26,29-30H2,(H,45,50)(H,46,52).
What are the key properties of 17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione has a molecular weight of 731.94 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione is sourced from PubChem (CID 90654175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).