5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide

C20H24ClN5O5 — CID 22267538

IUPAC5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide
SMILESNC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C20H24ClN5O5/c21-15-8-7-13(26-20(31)25(11-16(22)27)17(28)10-23-26)9-14(15)19(30)24-18(29)12-5-3-1-2-4-6-12/h7-10,12,18,29H,1-6,11H2,(H2,22,27)(H,24,30)
InChIKeyWDPDJLGTLFPYDL-UHFFFAOYSA-N
MW449.90 g/mol
LogP0.55
Rot. Bonds6

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

5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide (PubChem CID 22267538) has the molecular formula C20H24ClN5O5 and a molecular weight of 449.90 g/mol. Its IUPAC name is 5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide.

Molecular Properties

Compound Name5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide
PubChem CID22267538
Molecular FormulaC20H24ClN5O5
Molecular Weight449.90 g/mol
Exact Mass449.15
IUPAC Name5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide
SMILESNC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C20H24ClN5O5/c21-15-8-7-13(26-20(31)25(11-16(22)27)17(28)10-23-26)9-14(15)19(30)24-18(29)12-5-3-1-2-4-6-12/h7-10,12,18,29H,1-6,11H2,(H2,22,27)(H,24,30)
InChIKeyWDPDJLGTLFPYDL-UHFFFAOYSA-N
XLogP0.55
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide?
The IUPAC name of 5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide (CID 22267538) is 5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide.
What is the SMILES notation for 5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide?
The canonical SMILES for 5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide is NC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O.
What is the InChIKey of 5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide?
The InChIKey is WDPDJLGTLFPYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O5/c21-15-8-7-13(26-20(31)25(11-16(22)27)17(28)10-23-26)9-14(15)19(30)24-18(29)12-5-3-1-2-4-6-12/h7-10,12,18,29H,1-6,11H2,(H2,22,27)(H,24,30).
What are the key properties of 5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide?
5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide has a molecular weight of 449.90 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide is sourced from PubChem (CID 22267538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).