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

C37H56N4O5 — CID 143377107

IUPAC13-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
SMILESC=O.CC(O)C1CNCC(=O)NCCCc2cccc3c2OC(CC3)CNC(C2CCCCC2)C(=O)N1C.CCc1ccccc1
InChIInChI=1S/C28H44N4O4.C8H10.CH2O/c1-19(33)24-17-29-18-25(34)30-15-7-12-21-10-6-11-22-13-14-23(36-27(21)22)16-31-26(28(35)32(24)2)20-8-4-3-5-9-20;1-2-8-6-4-3-5-7-8;1-2/h6,10-11,19-20,23-24,26,29,31,33H,3-5,7-9,12-18H2,1-2H3,(H,30,34);3-7H,2H2,1H3;1H2
InChIKeyFNFXTQHVPPXARW-UHFFFAOYSA-N
MW636.88 g/mol
LogP3.84
Rot. Bonds3

About 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

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 (PubChem CID 143377107) has the molecular formula C37H56N4O5 and a molecular weight of 636.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID143377107
Molecular FormulaC37H56N4O5
Molecular Weight636.88 g/mol
Exact Mass636.43
IUPAC Name13-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
SMILESC=O.CC(O)C1CNCC(=O)NCCCc2cccc3c2OC(CC3)CNC(C2CCCCC2)C(=O)N1C.CCc1ccccc1
InChIInChI=1S/C28H44N4O4.C8H10.CH2O/c1-19(33)24-17-29-18-25(34)30-15-7-12-21-10-6-11-22-13-14-23(36-27(21)22)16-31-26(28(35)32(24)2)20-8-4-3-5-9-20;1-2-8-6-4-3-5-7-8;1-2/h6,10-11,19-20,23-24,26,29,31,33H,3-5,7-9,12-18H2,1-2H3,(H,30,34);3-7H,2H2,1H3;1H2
InChIKeyFNFXTQHVPPXARW-UHFFFAOYSA-N
XLogP3.84
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.88
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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-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
(7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 134444017
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
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
(7R,10R,13S,16R)-13-cyclohexyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 24969064
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
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-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
(7R,10S,13S)-7-benzyl-13-cyclohexyl-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;(7R,10S,13S)-7-[(4-chlorophenyl)methyl]-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;(7R,10S,13S)-13-cyclopropyl-7-[(4-hydroxyphenyl)methyl]-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;(7R,10S,13S)-13-cyclopropyl-10-(2-hydroxypropan-2-yl)-11-methyl-7-(1-phenylethyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 160670802
(7S,10R,13R)-7-[(4-chlorophenyl)methyl]-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 21457962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=O.CC(O)C1CNCC(=O)NCCCc2cccc3c2OC(CC3)CNC(C2CCCCC2)C(=O)N1C.CCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is FNFXTQHVPPXARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O4.C8H10.CH2O/c1-19(33)24-17-29-18-25(34)30-15-7-12-21-10-6-11-22-13-14-23(36-27(21)22)16-31-26(28(35)32(24)2)20-8-4-3-5-9-20;1-2-8-6-4-3-5-7-8;1-2/h6,10-11,19-20,23-24,26,29,31,33H,3-5,7-9,12-18H2,1-2H3,(H,30,34);3-7H,2H2,1H3;1H2.
What are the key properties of 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?
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 has a molecular weight of 636.88 g/mol, XLogP of 3.84, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143377107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).