2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one

C23H27N3O2 — CID 56668789

IUPAC2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H27N3O2/c1-17-7-5-14-26(17)15-6-16-28-19-12-10-18(11-13-19)22-20-8-3-4-9-21(20)23(27)25(2)24-22/h3-4,8-13,17H,5-7,14-16H2,1-2H3/t17-/m1/s1
InChIKeyFPBNXYHEHLCUGS-QGZVFWFLSA-N
MW377.49 g/mol
LogP3.85
Rot. Bonds6

About 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one

2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one (PubChem CID 56668789) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
PubChem CID56668789
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H27N3O2/c1-17-7-5-14-26(17)15-6-16-28-19-12-10-18(11-13-19)22-20-8-3-4-9-21(20)23(27)25(2)24-22/h3-4,8-13,17H,5-7,14-16H2,1-2H3/t17-/m1/s1
InChIKeyFPBNXYHEHLCUGS-QGZVFWFLSA-N
XLogP3.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Gsk-1004723
CID 17747460
A-349821 free base
CID 9954017
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 23725172
2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
CID 24803482
2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
CID 24803483
2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 24803638
2-({(2R)-1-[4-(4-{[3-(Hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)butyl]-2-pyrrolidinyl}methyl)-4-[(4-hydroxyphenyl)methyl]-1(2H)-phthalazinone
CID 24803639
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone
CID 44275807
3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753626
3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753627
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
CID 56658547
2-Methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
CID 56665357

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one (CID 56668789) is 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one is C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one?
The InChIKey is FPBNXYHEHLCUGS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-17-7-5-14-26(17)15-6-16-28-19-12-10-18(11-13-19)22-20-8-3-4-9-21(20)23(27)25(2)24-22/h3-4,8-13,17H,5-7,14-16H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one?
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one has a molecular weight of 377.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one is sourced from PubChem (CID 56668789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).