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

C21H26ClN5O5 — CID 22267492

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESCNC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C21H26ClN5O5/c1-23-17(28)12-26-18(29)11-24-27(21(26)32)14-8-9-16(22)15(10-14)20(31)25-19(30)13-6-4-2-3-5-7-13/h8-11,13,19,30H,2-7,12H2,1H3,(H,23,28)(H,25,31)
InChIKeyKZNQVUMDDHTHSQ-UHFFFAOYSA-N
MW463.92 g/mol
LogP0.81
Rot. Bonds6

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

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 22267492) has the molecular formula C21H26ClN5O5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
PubChem CID22267492
Molecular FormulaC21H26ClN5O5
Molecular Weight463.92 g/mol
Exact Mass463.16
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESCNC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C21H26ClN5O5/c1-23-17(28)12-26-18(29)11-24-27(21(26)32)14-8-9-16(22)15(10-14)20(31)25-19(30)13-6-4-2-3-5-7-13/h8-11,13,19,30H,2-7,12H2,1H3,(H,23,28)(H,25,31)
InChIKeyKZNQVUMDDHTHSQ-UHFFFAOYSA-N
XLogP0.81
TPSA135.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 50.81
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 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 22267492) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is CNC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The InChIKey is KZNQVUMDDHTHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O5/c1-23-17(28)12-26-18(29)11-24-27(21(26)32)14-8-9-16(22)15(10-14)20(31)25-19(30)13-6-4-2-3-5-7-13/h8-11,13,19,30H,2-7,12H2,1H3,(H,23,28)(H,25,31).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 463.92 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 22267492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).