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

C23H26N6O4 — CID 41128963

IUPAC(3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)NCc3nnnn3-c3ccc(OCC)cc3)CC2=O)cc1
InChIInChI=1S/C23H26N6O4/c1-3-32-19-9-5-17(6-10-19)28-15-16(13-22(28)30)23(31)24-14-21-25-26-27-29(21)18-7-11-20(12-8-18)33-4-2/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,31)/t16-/m0/s1
InChIKeyAAEWDNXQIGWQPT-INIZCTEOSA-N
MW450.50 g/mol
LogP2.13
Rot. Bonds9

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

(3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 41128963) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID41128963
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name(3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)NCc3nnnn3-c3ccc(OCC)cc3)CC2=O)cc1
InChIInChI=1S/C23H26N6O4/c1-3-32-19-9-5-17(6-10-19)28-15-16(13-22(28)30)23(31)24-14-21-25-26-27-29(21)18-7-11-20(12-8-18)33-4-2/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,31)/t16-/m0/s1
InChIKeyAAEWDNXQIGWQPT-INIZCTEOSA-N
XLogP2.13
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 27443732
(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
1-(4-ethoxyphenyl)-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 24628562
1-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6485185
N-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188204
N-[2-(4-chlorophenoxy)ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18273088
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7337440
1-(4-ethoxyphenyl)-N-[2-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18189998
(3S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95132752
N-(4-acetamidophenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3342359

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 41128963) is (3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2C[C@@H](C(=O)NCc3nnnn3-c3ccc(OCC)cc3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AAEWDNXQIGWQPT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-3-32-19-9-5-17(6-10-19)28-15-16(13-22(28)30)23(31)24-14-21-25-26-27-29(21)18-7-11-20(12-8-18)33-4-2/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,31)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41128963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).