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

C36H40BrN3O4 — CID 70991228

IUPAC18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
SMILESO=C1Cn2c(-c3ccc(OCc4cc(O)ccc4Br)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1
InChIInChI=1S/C36H40BrN3O4/c37-31-17-13-28(41)20-27(31)23-44-29-14-10-25(11-15-29)35-34(24-8-4-3-5-9-24)30-16-12-26-21-32(30)40(35)22-33(42)38-18-6-1-2-7-19-39-36(26)43/h10-17,20-21,24,41H,1-9,18-19,22-23H2,(H,38,42)(H,39,43)
InChIKeyXERKTVXTIGKLPD-UHFFFAOYSA-N
MW658.64 g/mol
LogP7.82
Rot. Bonds5

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

18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione (PubChem CID 70991228) has the molecular formula C36H40BrN3O4 and a molecular weight of 658.64 g/mol. Its IUPAC name is 18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione.

Molecular Properties

Compound Name18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
PubChem CID70991228
Molecular FormulaC36H40BrN3O4
Molecular Weight658.64 g/mol
Exact Mass657.22
IUPAC Name18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
SMILESO=C1Cn2c(-c3ccc(OCc4cc(O)ccc4Br)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1
InChIInChI=1S/C36H40BrN3O4/c37-31-17-13-28(41)20-27(31)23-44-29-14-10-25(11-15-29)35-34(24-8-4-3-5-9-24)30-16-12-26-21-32(30)40(35)22-33(42)38-18-6-1-2-7-19-39-36(26)43/h10-17,20-21,24,41H,1-9,18-19,22-23H2,(H,38,42)(H,39,43)
InChIKeyXERKTVXTIGKLPD-UHFFFAOYSA-N
XLogP7.82
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.64
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The IUPAC name of 18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione (CID 70991228) is 18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-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 18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The canonical SMILES for 18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-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(O)ccc4Br)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1.
What is the InChIKey of 18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The InChIKey is XERKTVXTIGKLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BrN3O4/c37-31-17-13-28(41)20-27(31)23-44-29-14-10-25(11-15-29)35-34(24-8-4-3-5-9-24)30-16-12-26-21-32(30)40(35)22-33(42)38-18-6-1-2-7-19-39-36(26)43/h10-17,20-21,24,41H,1-9,18-19,22-23H2,(H,38,42)(H,39,43).
What are the key properties of 18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-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 658.64 g/mol, XLogP of 7.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-[(2-bromo-5-hydroxyphenyl)methoxy]phenyl]-17-cyclohexyl-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 70991228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).