2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide

C21H26ClN3O4 — CID 69054429

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-c2ccc(=O)n(CCO)n2)ccc1Cl
InChIInChI=1S/C21H26ClN3O4/c22-17-8-7-15(18-9-10-19(27)25(24-18)11-12-26)13-16(17)21(29)23-20(28)14-5-3-1-2-4-6-14/h7-10,13-14,20,26,28H,1-6,11-12H2,(H,23,29)
InChIKeyDFKVSAINAHIMRF-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.57
Rot. Bonds6

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide (PubChem CID 69054429) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide
PubChem CID69054429
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-c2ccc(=O)n(CCO)n2)ccc1Cl
InChIInChI=1S/C21H26ClN3O4/c22-17-8-7-15(18-9-10-19(27)25(24-18)11-12-26)13-16(17)21(29)23-20(28)14-5-3-1-2-4-6-14/h7-10,13-14,20,26,28H,1-6,11-12H2,(H,23,29)
InChIKeyDFKVSAINAHIMRF-UHFFFAOYSA-N
XLogP2.57
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide (CID 69054429) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide is O=C(NC(O)C1CCCCCC1)c1cc(-c2ccc(=O)n(CCO)n2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide?
The InChIKey is DFKVSAINAHIMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c22-17-8-7-15(18-9-10-19(27)25(24-18)11-12-26)13-16(17)21(29)23-20(28)14-5-3-1-2-4-6-14/h7-10,13-14,20,26,28H,1-6,11-12H2,(H,23,29).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide has a molecular weight of 419.91 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide is sourced from PubChem (CID 69054429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).