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

C22H28ClN5O5 — CID 22267493

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESCCNC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C22H28ClN5O5/c1-2-24-18(29)13-27-19(30)12-25-28(22(27)33)15-9-10-17(23)16(11-15)21(32)26-20(31)14-7-5-3-4-6-8-14/h9-12,14,20,31H,2-8,13H2,1H3,(H,24,29)(H,26,32)
InChIKeyDNQOZGFZZSDHGJ-UHFFFAOYSA-N
MW477.95 g/mol
LogP1.20
Rot. Bonds7

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

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 22267493) has the molecular formula C22H28ClN5O5 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
PubChem CID22267493
Molecular FormulaC22H28ClN5O5
Molecular Weight477.95 g/mol
Exact Mass477.18
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESCCNC(=O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C22H28ClN5O5/c1-2-24-18(29)13-27-19(30)12-25-28(22(27)33)15-9-10-17(23)16(11-15)21(32)26-20(31)14-7-5-3-4-6-8-14/h9-12,14,20,31H,2-8,13H2,1H3,(H,24,29)(H,26,32)
InChIKeyDNQOZGFZZSDHGJ-UHFFFAOYSA-N
XLogP1.20
TPSA135.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 51.20
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-(ethylamino)-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-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 22267493) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(ethylamino)-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-(ethylamino)-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-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is CCNC(=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-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The InChIKey is DNQOZGFZZSDHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O5/c1-2-24-18(29)13-27-19(30)12-25-28(22(27)33)15-9-10-17(23)16(11-15)21(32)26-20(31)14-7-5-3-4-6-8-14/h9-12,14,20,31H,2-8,13H2,1H3,(H,24,29)(H,26,32).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 477.95 g/mol, XLogP of 1.20, 7 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-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 22267493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).