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

C22H29ClN4O6 — CID 22267467

IUPAC2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESCOCC(O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3CCCCCC3O)c2)c1=O
InChIInChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-20(30)11-25-27(22(26)32)15-7-8-18(23)17(9-15)21(31)24-10-14-5-3-2-4-6-19(14)29/h7-9,11,14,16,19,28-29H,2-6,10,12-13H2,1H3,(H,24,31)
InChIKeyDXANDUVCKHLDGZ-UHFFFAOYSA-N
MW480.95 g/mol
LogP0.73
Rot. Bonds8

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

2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 22267467) has the molecular formula C22H29ClN4O6 and a molecular weight of 480.95 g/mol. Its IUPAC name is 2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
PubChem CID22267467
Molecular FormulaC22H29ClN4O6
Molecular Weight480.95 g/mol
Exact Mass480.18
IUPAC Name2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESCOCC(O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3CCCCCC3O)c2)c1=O
InChIInChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-20(30)11-25-27(22(26)32)15-7-8-18(23)17(9-15)21(31)24-10-14-5-3-2-4-6-19(14)29/h7-9,11,14,16,19,28-29H,2-6,10,12-13H2,1H3,(H,24,31)
InChIKeyDXANDUVCKHLDGZ-UHFFFAOYSA-N
XLogP0.73
TPSA135.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 22267467) is 2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is COCC(O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3CCCCCC3O)c2)c1=O.
What is the InChIKey of 2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The InChIKey is DXANDUVCKHLDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-20(30)11-25-27(22(26)32)15-7-8-18(23)17(9-15)21(31)24-10-14-5-3-2-4-6-19(14)29/h7-9,11,14,16,19,28-29H,2-6,10,12-13H2,1H3,(H,24,31).
What are the key properties of 2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 480.95 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 22267467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).