5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide

C26H23N5O3 — CID 121049298

IUPAC5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C26H23N5O3/c32-24-14-18(16-30(24)20-9-2-1-3-10-20)25(33)28-15-23-21-11-4-5-12-22(21)26(34)31(29-23)17-19-8-6-7-13-27-19/h1-13,18H,14-17H2,(H,28,33)
InChIKeyIPLAXNCIHLWLOP-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.51
Rot. Bonds6

About 5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide

5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide (PubChem CID 121049298) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide
PubChem CID121049298
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C26H23N5O3/c32-24-14-18(16-30(24)20-9-2-1-3-10-20)25(33)28-15-23-21-11-4-5-12-22(21)26(34)31(29-23)17-19-8-6-7-13-27-19/h1-13,18H,14-17H2,(H,28,33)
InChIKeyIPLAXNCIHLWLOP-UHFFFAOYSA-N
XLogP2.51
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-oxo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide
CID 121049626
1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide
CID 121049162
(3S)-5-oxo-N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-1-phenylpyrrolidine-3-carboxamide
CID 39044737
(3S)-5-oxo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1-phenylpyrrolidine-3-carboxamide
CID 39047766
(3R)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7228556
2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93018322
2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049267
1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049375
2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049142
4-[[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136589
1-[3-(difluoromethyl)phenyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 166541592

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide (CID 121049298) is 5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide is O=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)C1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is IPLAXNCIHLWLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c32-24-14-18(16-30(24)20-9-2-1-3-10-20)25(33)28-15-23-21-11-4-5-12-22(21)26(34)31(29-23)17-19-8-6-7-13-27-19/h1-13,18H,14-17H2,(H,28,33).
What are the key properties of 5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide?
5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 121049298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).