N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide

C17H18N4O4 — CID 48735845

IUPACN-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(CNC(=O)C1CC=CCC1)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C17H18N4O4/c22-13(9-18-15(23)10-5-2-1-3-6-10)19-12-8-4-7-11-14(12)17(25)21-20-16(11)24/h1-2,4,7-8,10H,3,5-6,9H2,(H,18,23)(H,19,22)(H,20,24)(H,21,25)
InChIKeyMLDXMNACOVLHAC-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.63
Rot. Bonds4

About N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide

N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 48735845) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide
PubChem CID48735845
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(CNC(=O)C1CC=CCC1)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C17H18N4O4/c22-13(9-18-15(23)10-5-2-1-3-6-10)19-12-8-4-7-11-14(12)17(25)21-20-16(11)24/h1-2,4,7-8,10H,3,5-6,9H2,(H,18,23)(H,19,22)(H,20,24)(H,21,25)
InChIKeyMLDXMNACOVLHAC-UHFFFAOYSA-N
XLogP0.63
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide (CID 48735845) is N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide is O=C(CNC(=O)C1CC=CCC1)Nc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is MLDXMNACOVLHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-13(9-18-15(23)10-5-2-1-3-6-10)19-12-8-4-7-11-14(12)17(25)21-20-16(11)24/h1-2,4,7-8,10H,3,5-6,9H2,(H,18,23)(H,19,22)(H,20,24)(H,21,25).
What are the key properties of N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 48735845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).