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

C23H32N4O6 — CID 23405833

IUPACN-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide
SMILESCOCC(O)Cn1c(=O)cnn(-c2ccc(C)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C23H32N4O6/c1-16-7-8-17(27-22(31)26(20(29)12-25-27)13-18(28)14-33-2)11-19(16)21(30)24-15-23(32)9-5-3-4-6-10-23/h7-8,11-12,18,28,32H,3-6,9-10,13-15H2,1-2H3,(H,24,30)
InChIKeyHNZOWNJSHPEECX-UHFFFAOYSA-N
MW460.53 g/mol
LogP0.53
Rot. Bonds8

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

N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide (PubChem CID 23405833) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide
PubChem CID23405833
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC NameN-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide
SMILESCOCC(O)Cn1c(=O)cnn(-c2ccc(C)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C23H32N4O6/c1-16-7-8-17(27-22(31)26(20(29)12-25-27)13-18(28)14-33-2)11-19(16)21(30)24-15-23(32)9-5-3-4-6-10-23/h7-8,11-12,18,28,32H,3-6,9-10,13-15H2,1-2H3,(H,24,30)
InChIKeyHNZOWNJSHPEECX-UHFFFAOYSA-N
XLogP0.53
TPSA135.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 23405822
5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 10095098
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 11744510
2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267467
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 23405809
2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 10252961
2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 22267535
4-[(2R)-2-hydroxy-3-methoxypropyl]-2-(4-methylphenyl)-1,2,4-triazine-3,5-dione
CID 123814601
[1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite
CID 142676006
2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267462
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267537
N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 22267456

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide (CID 23405833) is N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide is COCC(O)Cn1c(=O)cnn(-c2ccc(C)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O.
What is the InChIKey of N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide?
The InChIKey is HNZOWNJSHPEECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6/c1-16-7-8-17(27-22(31)26(20(29)12-25-27)13-18(28)14-33-2)11-19(16)21(30)24-15-23(32)9-5-3-4-6-10-23/h7-8,11-12,18,28,32H,3-6,9-10,13-15H2,1-2H3,(H,24,30).
What are the key properties of N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide?
N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide has a molecular weight of 460.53 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide is sourced from PubChem (CID 23405833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).