N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide

C28H35ClN4O2 — CID 74374110

IUPACN-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C28H35ClN4O2/c1-28(2,3)27(35)30-15-7-17-32-16-6-8-22(32)19-33-26(34)24-10-5-4-9-23(24)25(31-33)18-20-11-13-21(29)14-12-20/h4-5,9-14,22H,6-8,15-19H2,1-3H3,(H,30,35)
InChIKeyAIVQGEIVZVEKCZ-UHFFFAOYSA-N
MW495.07 g/mol
LogP4.66
Rot. Bonds8

About N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide

N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide (PubChem CID 74374110) has the molecular formula C28H35ClN4O2 and a molecular weight of 495.07 g/mol. Its IUPAC name is N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide
PubChem CID74374110
Molecular FormulaC28H35ClN4O2
Molecular Weight495.07 g/mol
Exact Mass494.24
IUPAC NameN-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C28H35ClN4O2/c1-28(2,3)27(35)30-15-7-17-32-16-6-8-22(32)19-33-26(34)24-10-5-4-9-23(24)25(31-33)18-20-11-13-21(29)14-12-20/h4-5,9-14,22H,6-8,15-19H2,1-3H3,(H,30,35)
InChIKeyAIVQGEIVZVEKCZ-UHFFFAOYSA-N
XLogP4.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide
CID 24960294
N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide
CID 24962484
N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 24960293
N-[4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]butyl]ethanesulfonamide
CID 25256145
tert-butyl-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]carbamic acid
CID 67402903
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]propanamide
CID 74373504
3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
CID 59410870
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
2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride
CID 131739702
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide (CID 74374110) is N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide?
The InChIKey is AIVQGEIVZVEKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O2/c1-28(2,3)27(35)30-15-7-17-32-16-6-8-22(32)19-33-26(34)24-10-5-4-9-23(24)25(31-33)18-20-11-13-21(29)14-12-20/h4-5,9-14,22H,6-8,15-19H2,1-3H3,(H,30,35).
What are the key properties of N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide?
N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide has a molecular weight of 495.07 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 74374110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).