(3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide

C24H24N4O3S — CID 41312507

IUPAC(3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide
SMILESCc1ccc(CN2C[C@H](C(=O)NNC(=O)CSc3cccc4cccnc34)CC2=O)cc1
InChIInChI=1S/C24H24N4O3S/c1-16-7-9-17(10-8-16)13-28-14-19(12-22(28)30)24(31)27-26-21(29)15-32-20-6-2-4-18-5-3-11-25-23(18)20/h2-11,19H,12-15H2,1H3,(H,26,29)(H,27,31)/t19-/m1/s1
InChIKeyQUOLTTLLVPJNHQ-LJQANCHMSA-N
MW448.55 g/mol
LogP2.83
Rot. Bonds6

About (3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide

(3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide (PubChem CID 41312507) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide
PubChem CID41312507
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide
SMILESCc1ccc(CN2C[C@H](C(=O)NNC(=O)CSc3cccc4cccnc34)CC2=O)cc1
InChIInChI=1S/C24H24N4O3S/c1-16-7-9-17(10-8-16)13-28-14-19(12-22(28)30)24(31)27-26-21(29)15-32-20-6-2-4-18-5-3-11-25-23(18)20/h2-11,19H,12-15H2,1H3,(H,26,29)(H,27,31)/t19-/m1/s1
InChIKeyQUOLTTLLVPJNHQ-LJQANCHMSA-N
XLogP2.83
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1H-pyrrole-2-carbohydrazide
CID 78814266
(3S)-1-[(4-methylphenyl)methyl]-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 25347661
(3S)-1-ethyl-5-oxo-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 125145796
(3S)-N'-(4-fluorobenzoyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbohydrazide
CID 2460845
4-methyl-N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 41273695
(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide
CID 95247764
3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 50928066
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 119528368
N'-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27688936
(3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 94081377
N-[2-[[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]pyridine-3-carboxamide
CID 39023396
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide?
The IUPAC name of (3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide (CID 41312507) is (3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide?
The canonical SMILES for (3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide is Cc1ccc(CN2C[C@H](C(=O)NNC(=O)CSc3cccc4cccnc34)CC2=O)cc1.
What is the InChIKey of (3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide?
The InChIKey is QUOLTTLLVPJNHQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16-7-9-17(10-8-16)13-28-14-19(12-22(28)30)24(31)27-26-21(29)15-32-20-6-2-4-18-5-3-11-25-23(18)20/h2-11,19H,12-15H2,1H3,(H,26,29)(H,27,31)/t19-/m1/s1.
What are the key properties of (3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide?
(3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide has a molecular weight of 448.55 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-methylphenyl)methyl]-5-oxo-N'-(2-quinolin-8-ylsulfanylacetyl)pyrrolidine-3-carbohydrazide is sourced from PubChem (CID 41312507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).