3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide

C23H25ClN4O2 — CID 74373504

IUPAC3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide
SMILESNC(=O)CCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H25ClN4O2/c24-17-9-7-16(8-10-17)14-21-19-5-1-2-6-20(19)23(30)28(26-21)15-18-4-3-12-27(18)13-11-22(25)29/h1-2,5-10,18H,3-4,11-15H2,(H2,25,29)
InChIKeyWIBLAKLVLBTXDP-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.98
Rot. Bonds7

About 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide

3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide (PubChem CID 74373504) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide
PubChem CID74373504
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide
SMILESNC(=O)CCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H25ClN4O2/c24-17-9-7-16(8-10-17)14-21-19-5-1-2-6-20(19)23(30)28(26-21)15-18-4-3-12-27(18)13-11-22(25)29/h1-2,5-10,18H,3-4,11-15H2,(H2,25,29)
InChIKeyWIBLAKLVLBTXDP-UHFFFAOYSA-N
XLogP2.98
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide;2,2,2-trifluoroacetic acid
CID 24957710
4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-[4-(4-hydroxyphenyl)butyl]pyrrolidin-2-yl]methyl]phthalazin-1-one
CID 67548540
3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
CID 59410870
N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide
CID 24960294
3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N,N-diethylpropanamide;2,2,2-trifluoroacetic acid
CID 24958462
tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid
CID 67402903
N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide
CID 74374110
N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 24960659
2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide
CID 89263740
N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide
CID 24961025
N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide
CID 71089152
N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide
CID 25256145

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide?
The IUPAC name of 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide (CID 74373504) is 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide.
What is the SMILES notation for 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide?
The canonical SMILES for 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide is NC(=O)CCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide?
The InChIKey is WIBLAKLVLBTXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c24-17-9-7-16(8-10-17)14-21-19-5-1-2-6-20(19)23(30)28(26-21)15-18-4-3-12-27(18)13-11-22(25)29/h1-2,5-10,18H,3-4,11-15H2,(H2,25,29).
What are the key properties of 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide?
3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide has a molecular weight of 424.93 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 74373504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).