(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

C25H38N4O5 — CID 143377046

IUPAC(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
SMILESCCC(C)C1NCCOc2ccccc2/C=C\CCNC(=O)CNC(=O)C(C(C)O)N(C)C1=O
InChIInChI=1S/C25H38N4O5/c1-5-17(2)22-25(33)29(4)23(18(3)30)24(32)28-16-21(31)26-13-9-8-11-19-10-6-7-12-20(19)34-15-14-27-22/h6-8,10-12,17-18,22-23,27,30H,5,9,13-16H2,1-4H3,(H,26,31)(H,28,32)/b11-8-
InChIKeyCRSLZDGUVKBZJV-FLIBITNWSA-N
MW474.60 g/mol
LogP0.93
Rot. Bonds3

About (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

(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 (PubChem CID 143377046) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143377046
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Name(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
SMILESCCC(C)C1NCCOc2ccccc2/C=C\CCNC(=O)CNC(=O)C(C(C)O)N(C)C1=O
InChIInChI=1S/C25H38N4O5/c1-5-17(2)22-25(33)29(4)23(18(3)30)24(32)28-16-21(31)26-13-9-8-11-19-10-6-7-12-20(19)34-15-14-27-22/h6-8,10-12,17-18,22-23,27,30H,5,9,13-16H2,1-4H3,(H,26,31)(H,28,32)/b11-8-
InChIKeyCRSLZDGUVKBZJV-FLIBITNWSA-N
XLogP0.93
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
(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
(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
(6S,9S,12R)-12-benzyl-6-butan-2-yl-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 11678419
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,15Z)-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-12-(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),15,18,20-tetraene-7,10,13-trione
CID 143377285
(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,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 52935065
13-butan-2-yl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;1-chloro-4-methylbenzene
CID 143377304
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)C1NCCOc2ccccc2/C=C\CCNC(=O)CNC(=O)C(C(C)O)N(C)C1=O.
What is the InChIKey of (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?
The InChIKey is CRSLZDGUVKBZJV-FLIBITNWSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-5-17(2)22-25(33)29(4)23(18(3)30)24(32)28-16-21(31)26-13-9-8-11-19-10-6-7-12-20(19)34-15-14-27-22/h6-8,10-12,17-18,22-23,27,30H,5,9,13-16H2,1-4H3,(H,26,31)(H,28,32)/b11-8-.
What are the key properties of (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?
(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 has a molecular weight of 474.60 g/mol, XLogP of 0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143377046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).