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

C33H47ClN4O5 — CID 143377304

IUPAC13-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
SMILESCCC(C)C1NCC2CCc3cccc(c3O2)CCCNC(=O)CNC(=O)C(C(C)O)N(C)C1=O.Cc1ccc(Cl)cc1
InChIInChI=1S/C26H40N4O5.C7H7Cl/c1-5-16(2)22-26(34)30(4)23(17(3)31)25(33)29-15-21(32)27-13-7-10-18-8-6-9-19-11-12-20(14-28-22)35-24(18)19;1-6-2-4-7(8)5-3-6/h6,8-9,16-17,20,22-23,28,31H,5,7,10-15H2,1-4H3,(H,27,32)(H,29,33);2-5H,1H3
InChIKeyILSXNWWMPNVZOG-UHFFFAOYSA-N
MW615.22 g/mol
LogP3.42
Rot. Bonds3

About 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

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 (PubChem CID 143377304) has the molecular formula C33H47ClN4O5 and a molecular weight of 615.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID143377304
Molecular FormulaC33H47ClN4O5
Molecular Weight615.22 g/mol
Exact Mass614.32
IUPAC Name13-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
SMILESCCC(C)C1NCC2CCc3cccc(c3O2)CCCNC(=O)CNC(=O)C(C(C)O)N(C)C1=O.Cc1ccc(Cl)cc1
InChIInChI=1S/C26H40N4O5.C7H7Cl/c1-5-16(2)22-26(34)30(4)23(17(3)31)25(33)29-15-21(32)27-13-7-10-18-8-6-9-19-11-12-20(14-28-22)35-24(18)19;1-6-2-4-7(8)5-3-6/h6,8-9,16-17,20,22-23,28,31H,5,7,10-15H2,1-4H3,(H,27,32)(H,29,33);2-5H,1H3
InChIKeyILSXNWWMPNVZOG-UHFFFAOYSA-N
XLogP3.42
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.22
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene
CID 143377297
1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione
CID 143377187
13-cyclopropyl-10-(hydroxymethyl)-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-fluoro-4-methylbenzene
CID 143377152
13-cyclopropyl-10-(2-hydroxypropan-2-yl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene
CID 143377193
(7S,10S,13R)-7-benzyl-13-cyclohexyl-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
CID 18502759
13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione;ethylbenzene;formaldehyde
CID 143377107
(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
(7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione
CID 123390835
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-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
(3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 24970112
13-cyclopropyl-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[14.7.2.020,24]pentacosa-1(23),20(24),21-triene-6,9,12-trione
CID 143168394

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C1NCC2CCc3cccc(c3O2)CCCNC(=O)CNC(=O)C(C(C)O)N(C)C1=O.Cc1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is ILSXNWWMPNVZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5.C7H7Cl/c1-5-16(2)22-26(34)30(4)23(17(3)31)25(33)29-15-21(32)27-13-7-10-18-8-6-9-19-11-12-20(14-28-22)35-24(18)19;1-6-2-4-7(8)5-3-6/h6,8-9,16-17,20,22-23,28,31H,5,7,10-15H2,1-4H3,(H,27,32)(H,29,33);2-5H,1H3.
What are the key properties of 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?
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 has a molecular weight of 615.22 g/mol, XLogP of 3.42, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143377304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).