N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C26H25N5O4S — CID 121049286

IUPACN-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C26H25N5O4S/c32-25(19-10-12-21(13-11-19)36(34,35)30-15-5-6-16-30)28-17-24-22-8-1-2-9-23(22)26(33)31(29-24)18-20-7-3-4-14-27-20/h1-4,7-14H,5-6,15-18H2,(H,28,32)
InChIKeyRYNHFNLXOXSJGQ-UHFFFAOYSA-N
MW503.58 g/mol
LogP2.55
Rot. Bonds7

About N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 121049286) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID121049286
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC NameN-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C26H25N5O4S/c32-25(19-10-12-21(13-11-19)36(34,35)30-15-5-6-16-30)28-17-24-22-8-1-2-9-23(22)26(33)31(29-24)18-20-7-3-4-14-27-20/h1-4,7-14H,5-6,15-18H2,(H,28,32)
InChIKeyRYNHFNLXOXSJGQ-UHFFFAOYSA-N
XLogP2.55
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049288
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 121048631
2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 121049138
3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049211
2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049142
1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide
CID 121049162
4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 8880641
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 121049327
5-chloro-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]thiophene-2-carboxamide
CID 121049360
1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049375
ethyl N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]carbamate
CID 121049296

Frequently Asked Questions

What is the IUPAC name of N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 121049286) is N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RYNHFNLXOXSJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c32-25(19-10-12-21(13-11-19)36(34,35)30-15-5-6-16-30)28-17-24-22-8-1-2-9-23(22)26(33)31(29-24)18-20-7-3-4-14-27-20/h1-4,7-14H,5-6,15-18H2,(H,28,32).
What are the key properties of N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 503.58 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 121049286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).