N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide

C17H17N5O2 — CID 46417162

IUPACN-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCN(C)c1cc(CNC(=O)c2n[nH]c(=O)c3ccccc23)ccn1
InChIInChI=1S/C17H17N5O2/c1-22(2)14-9-11(7-8-18-14)10-19-17(24)15-12-5-3-4-6-13(12)16(23)21-20-15/h3-9H,10H2,1-2H3,(H,19,24)(H,21,23)
InChIKeyXUGOYIMZHNSQHU-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.31
Rot. Bonds4

About N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 46417162) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID46417162
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCN(C)c1cc(CNC(=O)c2n[nH]c(=O)c3ccccc23)ccn1
InChIInChI=1S/C17H17N5O2/c1-22(2)14-9-11(7-8-18-14)10-19-17(24)15-12-5-3-4-6-13(12)16(23)21-20-15/h3-9H,10H2,1-2H3,(H,19,24)(H,21,23)
InChIKeyXUGOYIMZHNSQHU-UHFFFAOYSA-N
XLogP1.31
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 46417162) is N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide is CN(C)c1cc(CNC(=O)c2n[nH]c(=O)c3ccccc23)ccn1.
What is the InChIKey of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is XUGOYIMZHNSQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-22(2)14-9-11(7-8-18-14)10-19-17(24)15-12-5-3-4-6-13(12)16(23)21-20-15/h3-9H,10H2,1-2H3,(H,19,24)(H,21,23).
What are the key properties of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 46417162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).