(3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C21H22N6O2 — CID 40776522

IUPAC(3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1C
InChIInChI=1S/C21H22N6O2/c1-14-8-9-18(10-15(14)2)27-19(23-24-25-27)12-22-21(29)16-11-20(28)26(13-16)17-6-4-3-5-7-17/h3-10,16H,11-13H2,1-2H3,(H,22,29)/t16-/m0/s1
InChIKeyFYZNVVJAVPPUMU-INIZCTEOSA-N
MW390.45 g/mol
LogP1.95
Rot. Bonds5

About (3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 40776522) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID40776522
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name(3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1C
InChIInChI=1S/C21H22N6O2/c1-14-8-9-18(10-15(14)2)27-19(23-24-25-27)12-22-21(29)16-11-20(28)26(13-16)17-6-4-3-5-7-17/h3-10,16H,11-13H2,1-2H3,(H,22,29)/t16-/m0/s1
InChIKeyFYZNVVJAVPPUMU-INIZCTEOSA-N
XLogP1.95
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7216987
(3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 27443732
(3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 41129060
(3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 41128963
(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038590
(3S)-1-(3,4-dimethylphenyl)-N-[(3R)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038592
(3S)-N-[(2-methylphenyl)methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40978837
N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082306
1-(3,4-dimethylphenyl)-N-(2-hydroxy-3-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 56765286
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 848285
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
(3R)-N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393635

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 40776522) is (3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is Cc1ccc(-n2nnnc2CNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1C.
What is the InChIKey of (3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is FYZNVVJAVPPUMU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14-8-9-18(10-15(14)2)27-19(23-24-25-27)12-22-21(29)16-11-20(28)26(13-16)17-6-4-3-5-7-17/h3-10,16H,11-13H2,1-2H3,(H,22,29)/t16-/m0/s1.
What are the key properties of (3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 40776522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).