N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide

C29H33N3O3 — CID 123622082

IUPACN-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)Nc1nc2c(nc1CCC1CCCCC1)-c1ccc(CO)cc1CC2
InChIInChI=1S/C29H33N3O3/c33-18-21-8-13-24-22(16-21)10-15-25-28(24)30-26(14-9-19-4-2-1-3-5-19)29(31-25)32-27(35)17-20-6-11-23(34)12-7-20/h6-8,11-13,16,19,33-34H,1-5,9-10,14-15,17-18H2,(H,31,32,35)
InChIKeyBSGCAJZSDDTXEZ-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.13
Rot. Bonds7

About N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide

N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide (PubChem CID 123622082) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
PubChem CID123622082
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)Nc1nc2c(nc1CCC1CCCCC1)-c1ccc(CO)cc1CC2
InChIInChI=1S/C29H33N3O3/c33-18-21-8-13-24-22(16-21)10-15-25-28(24)30-26(14-9-19-4-2-1-3-5-19)29(31-25)32-27(35)17-20-6-11-23(34)12-7-20/h6-8,11-13,16,19,33-34H,1-5,9-10,14-15,17-18H2,(H,31,32,35)
InChIKeyBSGCAJZSDDTXEZ-UHFFFAOYSA-N
XLogP5.13
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
The IUPAC name of N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide (CID 123622082) is N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
The canonical SMILES for N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide is O=C(Cc1ccc(O)cc1)Nc1nc2c(nc1CCC1CCCCC1)-c1ccc(CO)cc1CC2.
What is the InChIKey of N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
The InChIKey is BSGCAJZSDDTXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c33-18-21-8-13-24-22(16-21)10-15-25-28(24)30-26(14-9-19-4-2-1-3-5-19)29(31-25)32-27(35)17-20-6-11-23(34)12-7-20/h6-8,11-13,16,19,33-34H,1-5,9-10,14-15,17-18H2,(H,31,32,35).
What are the key properties of N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide?
N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide has a molecular weight of 471.60 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclohexylethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 123622082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).