(3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide

C21H22N6O4 — CID 27443732

IUPAC(3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)NCc3nnnn3-c3ccc(OC)cc3)CC2=O)cc1
InChIInChI=1S/C21H22N6O4/c1-30-17-7-3-15(4-8-17)26-13-14(11-20(26)28)21(29)22-12-19-23-24-25-27(19)16-5-9-18(31-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,22,29)/t14-/m0/s1
InChIKeyAJQNPLSKRSSLIX-AWEZNQCLSA-N
MW422.45 g/mol
LogP1.35
Rot. Bonds7

About (3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 27443732) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID27443732
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name(3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)NCc3nnnn3-c3ccc(OC)cc3)CC2=O)cc1
InChIInChI=1S/C21H22N6O4/c1-30-17-7-3-15(4-8-17)26-13-14(11-20(26)28)21(29)22-12-19-23-24-25-27(19)16-5-9-18(31-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,22,29)/t14-/m0/s1
InChIKeyAJQNPLSKRSSLIX-AWEZNQCLSA-N
XLogP1.35
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 41128963
(3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40776522
(3R)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7216987
(3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 41129060
(3S)-N-ethyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673036
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408
(3S)-1-(4-hydroxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7248206
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 15991912
N-(2-aminoethyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42652621
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 17309359
N-[[2-(methoxymethyl)phenyl]methyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 134023238

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 27443732) is (3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)NCc3nnnn3-c3ccc(OC)cc3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AJQNPLSKRSSLIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-30-17-7-3-15(4-8-17)26-13-14(11-20(26)28)21(29)22-12-19-23-24-25-27(19)16-5-9-18(31-2)10-6-16/h3-10,14H,11-13H2,1-2H3,(H,22,29)/t14-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 27443732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).