5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide

C22H30N4O6 — CID 10095098

IUPAC5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
SMILESCc1ccc(-n2ncc(=O)n(CC(O)CO)c2=O)cc1C(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C22H30N4O6/c1-15-6-7-16(26-21(31)25(12-17(28)13-27)19(29)11-24-26)10-18(15)20(30)23-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,17,27-28,32H,2-5,8-9,12-14H2,1H3,(H,23,30)
InChIKeyRGFRMICGIFODJR-UHFFFAOYSA-N
MW446.50 g/mol
LogP-0.13
Rot. Bonds7

About 5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide

5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide (PubChem CID 10095098) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
PubChem CID10095098
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
SMILESCc1ccc(-n2ncc(=O)n(CC(O)CO)c2=O)cc1C(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C22H30N4O6/c1-15-6-7-16(26-21(31)25(12-17(28)13-27)19(29)11-24-26)10-18(15)20(30)23-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,17,27-28,32H,2-5,8-9,12-14H2,1H3,(H,23,30)
InChIKeyRGFRMICGIFODJR-UHFFFAOYSA-N
XLogP-0.13
TPSA146.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide?
The IUPAC name of 5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide (CID 10095098) is 5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide is Cc1ccc(-n2ncc(=O)n(CC(O)CO)c2=O)cc1C(=O)NCC1(O)CCCCCC1.
What is the InChIKey of 5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide?
The InChIKey is RGFRMICGIFODJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-15-6-7-16(26-21(31)25(12-17(28)13-27)19(29)11-24-26)10-18(15)20(30)23-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,17,27-28,32H,2-5,8-9,12-14H2,1H3,(H,23,30).
What are the key properties of 5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide?
5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide has a molecular weight of 446.50 g/mol, XLogP of -0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide is sourced from PubChem (CID 10095098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).