N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride

C21H25ClN4O2 — CID 87217834

IUPACN-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride
SMILESC#CCNCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1.Cl
InChIInChI=1S/C21H24N4O2.ClH/c1-2-12-22-13-6-11-19(26)23-16-8-5-7-15(14-16)20-17-9-3-4-10-18(17)21(27)25-24-20;/h1,5,7-8,14,22H,3-4,6,9-13H2,(H,23,26)(H,25,27);1H
InChIKeyGEQWIMSXHGUJEM-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.68
Rot. Bonds7

About N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride

N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride (PubChem CID 87217834) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride
PubChem CID87217834
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC NameN-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride
SMILESC#CCNCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1.Cl
InChIInChI=1S/C21H24N4O2.ClH/c1-2-12-22-13-6-11-19(26)23-16-8-5-7-15(14-16)20-17-9-3-4-10-18(17)21(27)25-24-20;/h1,5,7-8,14,22H,3-4,6,9-13H2,(H,23,26)(H,25,27);1H
InChIKeyGEQWIMSXHGUJEM-UHFFFAOYSA-N
XLogP2.68
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride?
The IUPAC name of N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride (CID 87217834) is N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride?
The canonical SMILES for N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride is C#CCNCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1.Cl.
What is the InChIKey of N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride?
The InChIKey is GEQWIMSXHGUJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.ClH/c1-2-12-22-13-6-11-19(26)23-16-8-5-7-15(14-16)20-17-9-3-4-10-18(17)21(27)25-24-20;/h1,5,7-8,14,22H,3-4,6,9-13H2,(H,23,26)(H,25,27);1H.
What are the key properties of N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride?
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride is sourced from PubChem (CID 87217834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).