N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

C24H27N5O4 — CID 95769128

IUPACN'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)[C@@]2(O)CCN(Cc3ccccc3)C2)c2ccccc2c1=O
InChIInChI=1S/C24H27N5O4/c1-2-13-29-22(31)19-11-7-6-10-18(19)20(27-29)21(30)25-26-23(32)24(33)12-14-28(16-24)15-17-8-4-3-5-9-17/h3-11,33H,2,12-16H2,1H3,(H,25,30)(H,26,32)/t24-/m1/s1
InChIKeyYDYWQTMWZRGJAQ-XMMPIXPASA-N
MW449.51 g/mol
LogP1.20
Rot. Bonds6

About N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (PubChem CID 95769128) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
PubChem CID95769128
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)[C@@]2(O)CCN(Cc3ccccc3)C2)c2ccccc2c1=O
InChIInChI=1S/C24H27N5O4/c1-2-13-29-22(31)19-11-7-6-10-18(19)20(27-29)21(30)25-26-23(32)24(33)12-14-28(16-24)15-17-8-4-3-5-9-17/h3-11,33H,2,12-16H2,1H3,(H,25,30)(H,26,32)/t24-/m1/s1
InChIKeyYDYWQTMWZRGJAQ-XMMPIXPASA-N
XLogP1.20
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[2-oxo-2-[2-(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinyl]ethyl]urea
CID 27552401
N'-(2-benzylbenzoyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 55341225
N'-[3-(4-ethylphenyl)propanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 9428189
4-oxo-N'-[2-(2-oxopyrrolidin-1-yl)acetyl]-3-propylphthalazine-1-carbohydrazide
CID 9327076
4-oxo-N'-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]-3-pentylphthalazine-1-carbohydrazide
CID 32755900
4-ethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)thiadiazole-5-carbohydrazide
CID 46638081
N'-(cyclohex-3-ene-1-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 42888146
N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 36577291
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
N'-(1-benzofuran-2-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 8839224
4-methyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 25439380
4-oxo-N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-3-propylphthalazine-1-carbohydrazide
CID 9327071

Frequently Asked Questions

What is the IUPAC name of N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (CID 95769128) is N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is CCCn1nc(C(=O)NNC(=O)[C@@]2(O)CCN(Cc3ccccc3)C2)c2ccccc2c1=O.
What is the InChIKey of N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The InChIKey is YDYWQTMWZRGJAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N5O4/c1-2-13-29-22(31)19-11-7-6-10-18(19)20(27-29)21(30)25-26-23(32)24(33)12-14-28(16-24)15-17-8-4-3-5-9-17/h3-11,33H,2,12-16H2,1H3,(H,25,30)(H,26,32)/t24-/m1/s1.
What are the key properties of N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide has a molecular weight of 449.51 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R)-1-benzyl-3-hydroxypyrrolidine-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is sourced from PubChem (CID 95769128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).