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

C26H33N5O5 — CID 155501899

IUPAC7-(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
SMILESCN1C(=O)CCCN(C(=O)c2cccc3c2OCCO3)CCCNC(=O)c2nn(C)c3c2CC1CC3
InChIInChI=1S/C26H33N5O5/c1-29-17-9-10-20-19(16-17)23(28-30(20)2)25(33)27-11-5-13-31(12-4-8-22(29)32)26(34)18-6-3-7-21-24(18)36-15-14-35-21/h3,6-7,17H,4-5,8-16H2,1-2H3,(H,27,33)
InChIKeyGVNYCQLJKQJGIA-UHFFFAOYSA-N
MW495.58 g/mol
LogP1.56
Rot. Bonds1

About 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

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 (PubChem CID 155501899) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID155501899
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name7-(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
SMILESCN1C(=O)CCCN(C(=O)c2cccc3c2OCCO3)CCCNC(=O)c2nn(C)c3c2CC1CC3
InChIInChI=1S/C26H33N5O5/c1-29-17-9-10-20-19(16-17)23(28-30(20)2)25(33)27-11-5-13-31(12-4-8-22(29)32)26(34)18-6-3-7-21-24(18)36-15-14-35-21/h3,6-7,17H,4-5,8-16H2,1-2H3,(H,27,33)
InChIKeyGVNYCQLJKQJGIA-UHFFFAOYSA-N
XLogP1.56
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
12,17-dimethyl-7-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155909991
7-[(6-chloro-2H-chromen-3-yl)methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155918357
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
12,17-dimethyl-7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155499390
7-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-17-methyl-12-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 154819847
7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155504095
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 129356194
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
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
CID 62046592
1-[1-[1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126945180

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)CCCN(C(=O)c2cccc3c2OCCO3)CCCNC(=O)c2nn(C)c3c2CC1CC3.
What is the InChIKey of 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?
The InChIKey is GVNYCQLJKQJGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-29-17-9-10-20-19(16-17)23(28-30(20)2)25(33)27-11-5-13-31(12-4-8-22(29)32)26(34)18-6-3-7-21-24(18)36-15-14-35-21/h3,6-7,17H,4-5,8-16H2,1-2H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 495.58 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155501899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).