(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

C25H36N4O4 — CID 143377343

IUPAC(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
SMILESC[C@H]1C(=O)NCC(=O)NC/C=C/c2ccccc2OCCNC(C2CCCCC2)C(=O)N1C
InChIInChI=1S/C25H36N4O4/c1-18-24(31)28-17-22(30)26-14-8-12-19-9-6-7-13-21(19)33-16-15-27-23(25(32)29(18)2)20-10-4-3-5-11-20/h6-9,12-13,18,20,23,27H,3-5,10-11,14-17H2,1-2H3,(H,26,30)(H,28,31)/b12-8+/t18-,23?/m0/s1
InChIKeyVBHMSVVTGQCDEO-QXYYHAPZSA-N
MW456.59 g/mol
LogP1.71
Rot. Bonds1

About (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

(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 (PubChem CID 143377343) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143377343
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name(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
SMILESC[C@H]1C(=O)NCC(=O)NC/C=C/c2ccccc2OCCNC(C2CCCCC2)C(=O)N1C
InChIInChI=1S/C25H36N4O4/c1-18-24(31)28-17-22(30)26-14-8-12-19-9-6-7-13-21(19)33-16-15-27-23(25(32)29(18)2)20-10-4-3-5-11-20/h6-9,12-13,18,20,23,27H,3-5,10-11,14-17H2,1-2H3,(H,26,30)(H,28,31)/b12-8+/t18-,23?/m0/s1
InChIKeyVBHMSVVTGQCDEO-QXYYHAPZSA-N
XLogP1.71
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-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
(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
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
(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
(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-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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)NCC(=O)NC/C=C/c2ccccc2OCCNC(C2CCCCC2)C(=O)N1C.
What is the InChIKey of (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?
The InChIKey is VBHMSVVTGQCDEO-QXYYHAPZSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-18-24(31)28-17-22(30)26-14-8-12-19-9-6-7-13-21(19)33-16-15-27-23(25(32)29(18)2)20-10-4-3-5-11-20/h6-9,12-13,18,20,23,27H,3-5,10-11,14-17H2,1-2H3,(H,26,30)(H,28,31)/b12-8+/t18-,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.59 g/mol, XLogP of 1.71, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143377343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).