2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

C39H49ClN4O2 — CID 24803482

IUPAC2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIInChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m0/s1
InChIKeyYANGEESWIGIKOP-UMSFTDKQSA-N
MW641.30 g/mol
LogP7.77
Rot. Bonds14

About 2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 24803482) has the molecular formula C39H49ClN4O2 and a molecular weight of 641.30 g/mol. Its IUPAC name is 2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
PubChem CID24803482
Molecular FormulaC39H49ClN4O2
Molecular Weight641.30 g/mol
Exact Mass640.35
IUPAC Name2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIInChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m0/s1
InChIKeyYANGEESWIGIKOP-UMSFTDKQSA-N
XLogP7.77
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.30
LogP ≤ 57.77
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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Related Compounds

Gsk-1004723
CID 17747460
4-[(4-Chlorophenyl)methyl]-2-(2-{[4-(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)butyl]amino}ethyl)-1(2H)-phthalazinone
CID 24803316
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-Chlorophenyl)methyl]-2-{1-[(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)methyl]hexahydro-1H-azepin-4-yl}-1(2H)-phthalazinone
CID 24803641
4-[(4-Chlorophenyl)methyl]-2-{1-[3-(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)propyl]hexahydro-1H-azepin-4-yl}-1(2H)-phthalazinone
CID 24803798
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
CID 56668789
4-[(4-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
CID 52937526
4-[(4-Chlorophenyl)methyl]-2-{2-[[4-(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)butyl](methyl)amino]ethyl}-1(2H)-phthalazinone
CID 24803480
4-[(4-Chlorophenyl)methyl]-2-{1-[2-(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)ethyl]hexahydro-1H-azepin-4-yl}-1(2H)-phthalazinone
CID 24803797
2-[1-[4-[4-[3-(Azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
CID 24803799

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 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) is 2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1.
What is the InChIKey of 2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The InChIKey is YANGEESWIGIKOP-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m0/s1.
What are the key properties of 2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 641.30 g/mol, XLogP of 7.77, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 24803482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).