2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide

C24H30ClN5O5 — CID 22267535

IUPAC2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)n(CC(=O)N3CCCC3)c2=O)ccc1Cl
InChIInChI=1S/C24H30ClN5O5/c25-19-8-7-17(13-18(19)22(33)26-16-24(35)9-3-1-2-4-10-24)30-23(34)29(20(31)14-27-30)15-21(32)28-11-5-6-12-28/h7-8,13-14,35H,1-6,9-12,15-16H2,(H,26,33)
InChIKeyWMIRXVYJTOMKIM-UHFFFAOYSA-N
MW503.99 g/mol
LogP1.49
Rot. Bonds6

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

2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide (PubChem CID 22267535) has the molecular formula C24H30ClN5O5 and a molecular weight of 503.99 g/mol. Its IUPAC name is 2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
PubChem CID22267535
Molecular FormulaC24H30ClN5O5
Molecular Weight503.99 g/mol
Exact Mass503.19
IUPAC Name2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)n(CC(=O)N3CCCC3)c2=O)ccc1Cl
InChIInChI=1S/C24H30ClN5O5/c25-19-8-7-17(13-18(19)22(33)26-16-24(35)9-3-1-2-4-10-24)30-23(34)29(20(31)14-27-30)15-21(32)28-11-5-6-12-28/h7-8,13-14,35H,1-6,9-12,15-16H2,(H,26,33)
InChIKeyWMIRXVYJTOMKIM-UHFFFAOYSA-N
XLogP1.49
TPSA126.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 10252961
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-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 23405822
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
[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
5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 10095098
N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide
CID 23405833
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-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide
CID 21093841
2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 87900047
2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267530
5-amino-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123464

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The IUPAC name of 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) is 2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide is O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)n(CC(=O)N3CCCC3)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The InChIKey is WMIRXVYJTOMKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O5/c25-19-8-7-17(13-18(19)22(33)26-16-24(35)9-3-1-2-4-10-24)30-23(34)29(20(31)14-27-30)15-21(32)28-11-5-6-12-28/h7-8,13-14,35H,1-6,9-12,15-16H2,(H,26,33).
What are the key properties of 2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide has a molecular weight of 503.99 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide is sourced from PubChem (CID 22267535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).