4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C20H25N3O — CID 69045817

IUPAC4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(CN3CCCC3)cc2)c2c1CCCC2
InChIInChI=1S/C20H25N3O/c24-20-18-6-2-1-5-17(18)19(21-22-20)13-15-7-9-16(10-8-15)14-23-11-3-4-12-23/h7-10H,1-6,11-14H2,(H,22,24)
InChIKeyVMWQBHYDNAFWKV-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.84
Rot. Bonds4

About 4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 69045817) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID69045817
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(CN3CCCC3)cc2)c2c1CCCC2
InChIInChI=1S/C20H25N3O/c24-20-18-6-2-1-5-17(18)19(21-22-20)13-15-7-9-16(10-8-15)14-23-11-3-4-12-23/h7-10H,1-6,11-14H2,(H,22,24)
InChIKeyVMWQBHYDNAFWKV-UHFFFAOYSA-N
XLogP2.84
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 69045817) is 4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc(CN3CCCC3)cc2)c2c1CCCC2.
What is the InChIKey of 4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is VMWQBHYDNAFWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c24-20-18-6-2-1-5-17(18)19(21-22-20)13-15-7-9-16(10-8-15)14-23-11-3-4-12-23/h7-10H,1-6,11-14H2,(H,22,24).
What are the key properties of 4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 323.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 69045817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).