7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

C28H39N5O6S — CID 157011128

IUPAC7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
SMILESCC(C)CCn1nc2c3c1CCC(C3)NC(=O)CCCN(S(=O)(=O)c1ccc3c(c1)OCCO3)CCCNC2=O
InChIInChI=1S/C28H39N5O6S/c1-19(2)10-14-33-23-8-6-20-17-22(23)27(31-33)28(35)29-11-4-13-32(12-3-5-26(34)30-20)40(36,37)21-7-9-24-25(18-21)39-16-15-38-24/h7,9,18-20H,3-6,8,10-17H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyTVORRXVKFHBAOI-UHFFFAOYSA-N
MW573.72 g/mol
LogP2.28
Rot. Bonds5

About 7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-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-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (PubChem CID 157011128) has the molecular formula C28H39N5O6S and a molecular weight of 573.72 g/mol. Its IUPAC name is 7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-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-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
PubChem CID157011128
Molecular FormulaC28H39N5O6S
Molecular Weight573.72 g/mol
Exact Mass573.26
IUPAC Name7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
SMILESCC(C)CCn1nc2c3c1CCC(C3)NC(=O)CCCN(S(=O)(=O)c1ccc3c(c1)OCCO3)CCCNC2=O
InChIInChI=1S/C28H39N5O6S/c1-19(2)10-14-33-23-8-6-20-17-22(23)27(31-33)28(35)29-11-4-13-32(12-3-5-26(34)30-20)40(36,37)21-7-9-24-25(18-21)39-16-15-38-24/h7,9,18-20H,3-6,8,10-17H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyTVORRXVKFHBAOI-UHFFFAOYSA-N
XLogP2.28
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-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

17-(3-methylbutyl)-7-(pyridin-3-ylmethyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 157011619
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
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
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 126941138
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
CID 154859885
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane
CID 50848210

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-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-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (CID 157011128) is 7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-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-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-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-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is CC(C)CCn1nc2c3c1CCC(C3)NC(=O)CCCN(S(=O)(=O)c1ccc3c(c1)OCCO3)CCCNC2=O.
What is the InChIKey of 7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The InChIKey is TVORRXVKFHBAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6S/c1-19(2)10-14-33-23-8-6-20-17-22(23)27(31-33)28(35)29-11-4-13-32(12-3-5-26(34)30-20)40(36,37)21-7-9-24-25(18-21)39-16-15-38-24/h7,9,18-20H,3-6,8,10-17H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of 7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-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-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-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 573.72 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-17-(3-methylbutyl)-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 157011128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).