(16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

C26H38N4O5 — CID 143377181

IUPAC(16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
SMILESCC(O)C1C(=O)NCC(=O)NC/C=C/c2ccccc2OCCNC(C2CCCCC2)C(=O)N1C
InChIInChI=1S/C26H38N4O5/c1-18(31)24-25(33)29-17-22(32)27-14-8-12-19-9-6-7-13-21(19)35-16-15-28-23(26(34)30(24)2)20-10-4-3-5-11-20/h6-9,12-13,18,20,23-24,28,31H,3-5,10-11,14-17H2,1-2H3,(H,27,32)(H,29,33)/b12-8+
InChIKeyMKWZWUYOKPPQQD-XYOKQWHBSA-N
MW486.61 g/mol
LogP1.07
Rot. Bonds2

About (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

(16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (PubChem CID 143377181) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.

Molecular Properties

Compound Name(16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
PubChem CID143377181
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Name(16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
SMILESCC(O)C1C(=O)NCC(=O)NC/C=C/c2ccccc2OCCNC(C2CCCCC2)C(=O)N1C
InChIInChI=1S/C26H38N4O5/c1-18(31)24-25(33)29-17-22(32)27-14-8-12-19-9-6-7-13-21(19)35-16-15-28-23(26(34)30(24)2)20-10-4-3-5-11-20/h6-9,12-13,18,20,23-24,28,31H,3-5,10-11,14-17H2,1-2H3,(H,27,32)(H,29,33)/b12-8+
InChIKeyMKWZWUYOKPPQQD-XYOKQWHBSA-N
XLogP1.07
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione with MolForge

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Related Compounds

(9S,16E)-6-cyclohexyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 143377343
(16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene
CID 143377130
(17Z)-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[17.4.0]tricosa-1(23),17,19,21-tetraene-7,10,13-trione
CID 143377046
6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene
CID 143377311
(6S,9S,12R)-12-benzyl-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6S,9S,12R,16E)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;(6S,9S,12R,16E)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;(6S,9S,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 160950595
(6S,9S,12R)-6-cyclohexyl-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 91117836
(6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 90837148
(16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol
CID 143377070
(16E)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol
CID 143377243
4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide
CID 123205661
(6S,9S,12R)-6-butan-2-yl-9-(2-hydroxypropan-2-yl)-8-methyl-12-(1-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 91001717
(16E)-9,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 143168840

Frequently Asked Questions

What is the IUPAC name of (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The IUPAC name of (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (CID 143377181) is (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.
What is the SMILES notation for (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The canonical SMILES for (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is CC(O)C1C(=O)NCC(=O)NC/C=C/c2ccccc2OCCNC(C2CCCCC2)C(=O)N1C.
What is the InChIKey of (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The InChIKey is MKWZWUYOKPPQQD-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-18(31)24-25(33)29-17-22(32)27-14-8-12-19-9-6-7-13-21(19)35-16-15-28-23(26(34)30(24)2)20-10-4-3-5-11-20/h6-9,12-13,18,20,23-24,28,31H,3-5,10-11,14-17H2,1-2H3,(H,27,32)(H,29,33)/b12-8+.
What are the key properties of (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
(16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione has a molecular weight of 486.61 g/mol, XLogP of 1.07, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-6-cyclohexyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is sourced from PubChem (CID 143377181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).