2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

C40H51ClN4O2 — CID 24803483

IUPAC2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIInChI=1S/C40H51ClN4O2/c41-34-20-16-33(17-21-34)30-39-37-14-5-6-15-38(37)40(46)45(42-39)31-35-13-10-28-44(35)27-9-3-4-12-32-18-22-36(23-19-32)47-29-11-26-43-24-7-1-2-8-25-43/h5-6,14-23,35H,1-4,7-13,24-31H2/t35-/m1/s1
InChIKeyGQWSXILTLUTBAJ-PGUFJCEWSA-N
MW655.33 g/mol
LogP8.16
Rot. Bonds15

About 2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 24803483) has the molecular formula C40H51ClN4O2 and a molecular weight of 655.33 g/mol. Its IUPAC name is 2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
PubChem CID24803483
Molecular FormulaC40H51ClN4O2
Molecular Weight655.33 g/mol
Exact Mass654.37
IUPAC Name2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIInChI=1S/C40H51ClN4O2/c41-34-20-16-33(17-21-34)30-39-37-14-5-6-15-38(37)40(46)45(42-39)31-35-13-10-28-44(35)27-9-3-4-12-32-18-22-36(23-19-32)47-29-11-26-43-24-7-1-2-8-25-43/h5-6,14-23,35H,1-4,7-13,24-31H2/t35-/m1/s1
InChIKeyGQWSXILTLUTBAJ-PGUFJCEWSA-N
XLogP8.16
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.33
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 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) is 2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCCc1ccc(OCCCN2CCCCCC2)cc1.
What is the InChIKey of 2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The InChIKey is GQWSXILTLUTBAJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H51ClN4O2/c41-34-20-16-33(17-21-34)30-39-37-14-5-6-15-38(37)40(46)45(42-39)31-35-13-10-28-44(35)27-9-3-4-12-32-18-22-36(23-19-32)47-29-11-26-43-24-7-1-2-8-25-43/h5-6,14-23,35H,1-4,7-13,24-31H2/t35-/m1/s1.
What are the key properties of 2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 655.33 g/mol, XLogP of 8.16, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 24803483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).