(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

C32H46N4O6 — CID 143377243

IUPAC(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
SMILESCCC(C)C1NCCOc2ccccc2/C=C/CNC(=O)CNC(=O)C(C(C)(C)O)N(C)C1=O.Cc1ccc(O)cc1
InChIInChI=1S/C25H38N4O5.C7H8O/c1-6-17(2)21-24(32)29(5)22(25(3,4)33)23(31)28-16-20(30)26-13-9-11-18-10-7-8-12-19(18)34-15-14-27-21;1-6-2-4-7(8)5-3-6/h7-12,17,21-22,27,33H,6,13-16H2,1-5H3,(H,26,30)(H,28,31);2-5,8H,1H3/b11-9+;
InChIKeyFPENWVLKWNQZGE-LBEJWNQZSA-N
MW582.74 g/mol
LogP2.63
Rot. Bonds3

About (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

(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 (PubChem CID 143377243) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143377243
Molecular FormulaC32H46N4O6
Molecular Weight582.74 g/mol
Exact Mass582.34
IUPAC Name(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
SMILESCCC(C)C1NCCOc2ccccc2/C=C/CNC(=O)CNC(=O)C(C(C)(C)O)N(C)C1=O.Cc1ccc(O)cc1
InChIInChI=1S/C25H38N4O5.C7H8O/c1-6-17(2)21-24(32)29(5)22(25(3,4)33)23(31)28-16-20(30)26-13-9-11-18-10-7-8-12-19(18)34-15-14-27-21;1-6-2-4-7(8)5-3-6/h7-12,17,21-22,27,33H,6,13-16H2,1-5H3,(H,26,30)(H,28,31);2-5,8H,1H3/b11-9+;
InChIKeyFPENWVLKWNQZGE-LBEJWNQZSA-N
XLogP2.63
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.74
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
(6S,12S,16Z)-6-[(2S)-butan-2-yl]-12-(thiophen-3-ylmethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 134132519
(6S,9R,12R)-6,12-bis[(2S)-butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134143044
(10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
CID 143377061
(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
(6R,12R)-12-benzyl-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 90821673
(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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)C1NCCOc2ccccc2/C=C/CNC(=O)CNC(=O)C(C(C)(C)O)N(C)C1=O.Cc1ccc(O)cc1.
What is the InChIKey of (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?
The InChIKey is FPENWVLKWNQZGE-LBEJWNQZSA-N. The full InChI is InChI=1S/C25H38N4O5.C7H8O/c1-6-17(2)21-24(32)29(5)22(25(3,4)33)23(31)28-16-20(30)26-13-9-11-18-10-7-8-12-19(18)34-15-14-27-21;1-6-2-4-7(8)5-3-6/h7-12,17,21-22,27,33H,6,13-16H2,1-5H3,(H,26,30)(H,28,31);2-5,8H,1H3/b11-9+;.
What are the key properties of (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?
(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 has a molecular weight of 582.74 g/mol, XLogP of 2.63, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143377243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).