7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione

C32H42N8O5 — CID 155500090

IUPAC7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione
SMILESCOCCN1CC(=O)NC2CCc3c(c(nn3C)C(=O)NCCCN(C(=O)c3ccc4nc(C)c(C)nc4c3)CCCC1=O)C2
InChIInChI=1S/C32H42N8O5/c1-20-21(2)35-26-17-22(8-10-25(26)34-20)32(44)39-13-5-7-29(42)40(15-16-45-4)19-28(41)36-23-9-11-27-24(18-23)30(37-38(27)3)31(43)33-12-6-14-39/h8,10,17,23H,5-7,9,11-16,18-19H2,1-4H3,(H,33,43)(H,36,41)
InChIKeyQLHVMJAAFFOMNC-UHFFFAOYSA-N
MW618.74 g/mol
LogP1.48
Rot. Bonds4

About 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione

7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione (PubChem CID 155500090) has the molecular formula C32H42N8O5 and a molecular weight of 618.74 g/mol. Its IUPAC name is 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione.

Molecular Properties

Compound Name7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione
PubChem CID155500090
Molecular FormulaC32H42N8O5
Molecular Weight618.74 g/mol
Exact Mass618.33
IUPAC Name7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione
SMILESCOCCN1CC(=O)NC2CCc3c(c(nn3C)C(=O)NCCCN(C(=O)c3ccc4nc(C)c(C)nc4c3)CCCC1=O)C2
InChIInChI=1S/C32H42N8O5/c1-20-21(2)35-26-17-22(8-10-25(26)34-20)32(44)39-13-5-7-29(42)40(15-16-45-4)19-28(41)36-23-9-11-27-24(18-23)30(37-38(27)3)31(43)33-12-6-14-39/h8,10,17,23H,5-7,9,11-16,18-19H2,1-4H3,(H,33,43)(H,36,41)
InChIKeyQLHVMJAAFFOMNC-UHFFFAOYSA-N
XLogP1.48
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione with MolForge

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Related Compounds

6-(2-aminoacetyl)-19-methyl-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione;hydrochloride
CID 155939988
19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
CID 155499343
12,17-dimethyl-7-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155501786
14,19-dimethyl-11-(2-methylpropyl)-6-(pyridine-4-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
CID 155497612
17-(3-methylbutyl)-7-(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157013499
7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157013013
7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157011151
12,17-dimethyl-7-(4-phenoxybutanoyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155503442
14,19-dimethyl-11-(2-methylpropyl)-6-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
CID 155507486
3-(2,3-dimethylquinoxaline-6-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 72839296
azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187
7-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155501899

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione?
The IUPAC name of 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione (CID 155500090) is 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione.
What is the SMILES notation for 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione?
The canonical SMILES for 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione is COCCN1CC(=O)NC2CCc3c(c(nn3C)C(=O)NCCCN(C(=O)c3ccc4nc(C)c(C)nc4c3)CCCC1=O)C2.
What is the InChIKey of 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione?
The InChIKey is QLHVMJAAFFOMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O5/c1-20-21(2)35-26-17-22(8-10-25(26)34-20)32(44)39-13-5-7-29(42)40(15-16-45-4)19-28(41)36-23-9-11-27-24(18-23)30(37-38(27)3)31(43)33-12-6-14-39/h8,10,17,23H,5-7,9,11-16,18-19H2,1-4H3,(H,33,43)(H,36,41).
What are the key properties of 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione?
7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione has a molecular weight of 618.74 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethylquinoxaline-6-carbonyl)-12-(2-methoxyethyl)-20-methyl-3,7,12,15,20,21-hexazatricyclo[14.5.2.019,22]tricosa-1(21),19(22)-diene-2,11,14-trione is sourced from PubChem (CID 155500090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).